5,6-diamino-3-methyl-2-oxo-8-(piperidin-1-yl)-1H,2H,3H-pyrrolo[2,3-c]2,7-naphthyridine-9-carbonitrile

• ChemBase ID: 249921
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c12nc(c3c(c(c(nc3N)N3CCCCC3)C#N)c2CC(=O)N1C)N
• Canonical SMILES: N#Cc1c(nc(c2c1c1CC(=O)N(c1nc2N)C)N)N1CCCCC1
• InChI: InChI=1S/C17H19N7O/c1-23-11(25)7-9-12-10(8-18)17(24-5-3-2-4-6-24)22-15(20)13(12)14(19)21-16(9)23/h2-7H2,1H3,(H2,19,21)(H2,20,22)
• InChIKey: LBBMCTMTYSZWMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-3-methyl-2-oxo-8-(piperidin-1-yl)-1H,2H,3H-pyrrolo[2,3-c]2,7-naphthyridine-9-carbonitrile
• IUPAC Traditional name: 5,6-diamino-3-methyl-2-oxo-8-(piperidin-1-yl)-1H-pyrrolo[2,3-c]2,7-naphthyridine-9-carbonitrile
• Synonyms: 5,6-diamino-3-methyl-2-oxo-8-piperidin-1-yl-2,3-dihydro-1H-pyrrolo[2,3-c]-2,7-naphthyridine-9-carbonitrile

Database IDs

• MDL Number: MFCD06660840
• PubChem SID: 164305831
• PubChem CID: 4962788

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.0244431
• LogD (pH = 7.4): 1.02472
• Log P: 1.0247326
• Molar Refractivity: 97.7842 cm^3
• Polarizability: 35.76885 Å^3
• Polar Surface Area: 125.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.083461
• H Acceptors: 7
• H Donor: 2

PROPERTIES

Product Information

• Purity: 95%