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124476-83-1 molecular structure
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4,6-diamino-1-(4-methoxyphenyl)-2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile

ChemBase ID: 229781
Molecular Formular: C15H13N5O2
Molecular Mass: 295.29602
Monoisotopic Mass: 295.10692468
SMILES and InChIs

SMILES:
c12c(c(c(c(n2)N)C#N)N)CC(=O)N1c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)N1C(=O)Cc2c1nc(N)c(c2N)C#N
InChI:
InChI=1S/C15H13N5O2/c1-22-9-4-2-8(3-5-9)20-12(21)6-10-13(17)11(7-16)14(18)19-15(10)20/h2-5H,6H2,1H3,(H4,17,18,19)
InChIKey:
WICJSBXMNSRQKW-UHFFFAOYSA-N

Cite this record

CBID:229781 http://www.chembase.cn/molecule-229781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-diamino-1-(4-methoxyphenyl)-2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile
IUPAC Traditional name
4,6-diamino-1-(4-methoxyphenyl)-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carbonitrile
Synonyms
4,6-Diamino-1-(4-methoxy-phenyl)-2-oxo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CAS Number
124476-83-1
MDL Number
MFCD06660632
PubChem SID
164285691
PubChem CID
3843799

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02695 external link Add to cart Please log in.
Data Source Data ID
PubChem 3843799 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.070683  H Acceptors
H Donor LogD (pH = 5.5) 0.5948116 
LogD (pH = 7.4) 0.60573965  Log P 0.60589033 
Molar Refractivity 82.5341 cm3 Polarizability 29.815916 Å3
Polar Surface Area 118.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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