NP-MRD: Showing NP-Card for 2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine (NP0336716)

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Record Information

Version

2.0

Created at

2024-09-11 07:32:18 UTC

Updated at

2024-09-11 07:32:19 UTC

NP-MRD ID

NP0336716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine

Description

2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine, also known as 1,6-dimethyl-1H-furo[2,3-b]imidazo[4,5-e]pyridin-2-amine, 9CI, belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. 2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241214542D          

 15 17  0  0  0  0            999 V2000
   -0.7103    0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -0.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994    0.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    0.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -0.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(N)=NC2=C1C=C1OC(C)=CC1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N4O/c1-5-3-6-8(15-5)4-7-9(12-6)13-10(11)14(7)2/h3-4H,1-2H3,(H2,11,12,13)

> <INCHI_KEY>
MUFPYNUSILUNGN-UHFFFAOYSA-N

> <FORMULA>
C10H10N4O

> <MOLECULAR_WEIGHT>
202.2126

> <EXACT_MASS>
202.085460962

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.687174795049614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,11-dimethyl-10-oxa-2,4,6-triazatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),4,8,11-pentaen-5-amine

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.1903712923333332

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.003708086870032

> <JCHEM_POLAR_SURFACE_AREA>
69.87

> <JCHEM_REFRACTIVITY>
57.07359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,11-dimethyl-10-oxa-2,4,6-triazatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),4,8,11-pentaen-5-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.326   0.189   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.326  -1.351   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.006  -2.121   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.336  -1.351   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.336   0.189   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.006   0.956   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.799  -1.826   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.700  -0.581   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.799   0.658   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -2.791   0.666   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.700  -0.581   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.791  -1.831   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.240  -0.581   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.276   2.121   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.240  -0.579   0.000  0.00  0.00           N+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    5    8   14                                                  
CONECT   10    1   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12    2   11                                                       
CONECT   13   11                                                            
CONECT   14    9                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

View in JSmol

Synonyms

Value	Source
1,6-Dimethyl-1H-furo[2,3-b]imidazo[4,5-e]pyridin-2-amine, 9ci	HMDB
2-Amino-(1,6-dimethylfuro(3,2-e)imidazo(4,5-b))pyridine	MeSH
2-Amino-dfip	MeSH

Chemical Formula

C₁₀H₁₀N₄O

Average Mass

202.2126 Da

Monoisotopic Mass

202.08546 Da

IUPAC Name

6,11-dimethyl-10-oxa-2,4,6-triazatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),4,8,11-pentaen-5-amine

Traditional Name

6,11-dimethyl-10-oxa-2,4,6-triazatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),4,8,11-pentaen-5-amine

CAS Registry Number

Not Available

SMILES

CN1C(N)=NC2=C1C=C1OC(C)=CC1=N2

InChI Identifier

InChI=1S/C10H10N4O/c1-5-3-6-8(15-5)4-7-9(12-6)13-10(11)14(7)2/h3-4H,1-2H3,(H2,11,12,13)

InChI Key

MUFPYNUSILUNGN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyridines

Sub Class

Not Available

Direct Parent

Imidazopyridines

Alternative Parents

Substituents

Furopyridine
Imidazopyridine
Aminoimidazole
Pyridine
N-substituted imidazole
Azole
Furan
Imidazole
Heteroaromatic compound
Oxacycle
Azacycle
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.1	ALOGPS
logP	1.19	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.87 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	57.07 m³·mol⁻¹	ChemAxon
Polarizability	21.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035175

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013815

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71313206

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine (NP0336716)

MOL for NP0336716 (2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine)

3D MOL for NP0336716 (2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine)

3D SDF for NP0336716 (2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine)

3D-SDF for NP0336716 (2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine)

PDB for NP0336716 (2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine)

3D PDB for NP0336716 (2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine)

SMILES for NP0336716 (2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine)

INCHI for NP0336716 (2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine)

Structure for NP0336716 (2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine)

3D Structure for NP0336716 (2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine)