5,6-diamino-3-methyl-8-(morpholin-4-yl)-2-oxo-1H,2H,3H-pyrrolo[2,3-c]2,7-naphthyridine-9-carbonitrile

• ChemBase ID: 249923
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: c12nc(c3c(c(c(nc3N)N3CCOCC3)C#N)c2CC(=O)N1C)N
• Canonical SMILES: N#Cc1c(nc(c2c1c1CC(=O)N(c1nc2N)C)N)N1CCOCC1
• InChI: InChI=1S/C16H17N7O2/c1-22-10(24)6-8-11-9(7-17)16(23-2-4-25-5-3-23)21-14(19)12(11)13(18)20-15(8)22/h2-6H2,1H3,(H2,18,20)(H2,19,21)
• InChIKey: RYHWMNUYZKFYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-3-methyl-8-(morpholin-4-yl)-2-oxo-1H,2H,3H-pyrrolo[2,3-c]2,7-naphthyridine-9-carbonitrile
• IUPAC Traditional name: 5,6-diamino-3-methyl-8-(morpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c]2,7-naphthyridine-9-carbonitrile
• Synonyms: 5,6-diamino-3-methyl-8-morpholin-4-yl-2-oxo-2,3-dihydro-1H-pyrrolo[2,3-c]-2,7-naphthyridine-9-carbonitrile

Database IDs

• MDL Number: MFCD06660842
• PubChem SID: 164305833
• PubChem CID: 4962790

CALCULATED PROPERTIES

• Acid pKa: 12.082768
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.044404175
• LogD (pH = 7.4): -0.044146445
• Log P: -0.044134036
• Molar Refractivity: 94.7167 cm^3
• Polarizability: 34.6445 Å^3
• Polar Surface Area: 134.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%