N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-{1-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl}pyrimidin-2-amine

• ChemBase ID: 313148
• Molecular Formular: C24H27N7O
• Molecular Mass: 429.51748
• Monoisotopic Mass: 429.22770852
• SMILES: c1ncc2c(c1)c(cn2C)c1nc(ncc1)Nc1ccc(cc1OC)N1CCN(CC1)C
• Canonical SMILES: COc1cc(ccc1Nc1nccc(n1)c1cn(c2c1ccnc2)C)N1CCN(CC1)C
• InChI: InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)
• InChIKey: ZYVXTMKTGDARKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-{1-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl}pyrimidin-2-amine
• IUPAC Traditional name: N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-{1-methylpyrrolo[2,3-c]pyridin-3-yl}pyrimidin-2-amine
• Synonyms: AZ191

CALCULATED PROPERTIES

• Acid pKa: 13.215171
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6759974
• LogD (pH = 7.4): 2.5244656
• Log P: 3.1037807
• Molar Refractivity: 126.6869 cm^3
• Polarizability: 50.00552 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base