HIT ID: HIT212676133
Cas No: 1262034-38-7
分子式: C27H32ClFN6O4S
分子量: 591.1
常用名: Dacomitinib metabolite M2
氢键受体数 (HBA): 9
氢键供体数 (HBD): 4
LogP: 1.0419518
IUPAC: (2R)-2-amino-3-{[1-({4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}carbamoyl)-3-(piperidin-1-yl)propan-2-yl]sulfanyl}propanoic acid
IUPAC: (2R)-2-amino-3-{[1-({4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}carbamoyl)-3-(piperidin-1-yl)propan-2-yl]sulfanyl}propanoic acid
SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CC(CN1CCCCC1)SC[C@H](N)C(O)=O
SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CC(CN1CCCCC1)SC[C@H](N)C(O)=O
InChI key: JACXJKYDLZNKQS-LFABVHOISA-N
