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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 124476-83-1
• MDL Number: MFCD06660632
• PubChem SID: 164285691
• PubChem CID: 3843799

CALCULATED PROPERTIES

• Acid pKa: 12.070683
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5948116
• LogD (pH = 7.4): 0.60573965
• Log P: 0.60589033
• Molar Refractivity: 82.5341 cm^3
• Polarizability: 29.815916 Å^3
• Polar Surface Area: 118.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%