N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide

• ChemBase ID: 313212
• Molecular Formular: C28H33N7O2
• Molecular Mass: 499.60732
• Monoisotopic Mass: 499.26957333
• SMILES: c1cnc(nc1c1cn(c2c1cccc2)C)Nc1c(cc(c(c1)NC(=O)C=C)N(CCN(C)C)C)OC
• Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(cc1N(CCN(C)C)C)OC
• InChI: InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
• InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
• IUPAC Traditional name: N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
• Synonyms: AZD9291

Database IDs

• CAS Number: 1421373-65-0

CALCULATED PROPERTIES

• Acid pKa: 12.876414
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.358056
• LogD (pH = 7.4): 3.0085633
• Log P: 4.4869814
• Molar Refractivity: 150.3235 cm^3
• Polarizability: 58.097687 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: EGFR

Product Information

• Salt Data: Free Base