0WN
概要
表記: | N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide |
別名: | Afatinib, bound form |
組成式: | C24 H27 Cl F N5 O3 |
電荷: | 0 |
化学式量: | 487.954 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide |
OpenEye OEToolkits | 1.7.6 | N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-[(3S)-oxolan-3-yl]oxy-quinazolin-6-yl]-4-(dimethylamino)butanamide |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)CCCN(C)C |
InChI | InChI | 1.03 | InChI=1S/C24H27ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h5-6,10-12,14,16H,3-4,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | JSENTLOBWVHLNR-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN(C)CCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4 |
SMILES | CACTVS | 3.370 | CN(C)CCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[CH]4CCOC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN(C)CCCC(=O)Nc1cc2c(cc1O[C@H]3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F |
SMILES | OpenEye OEToolkits | 1.7.6 | CN(C)CCCC(=O)Nc1cc2c(cc1OC3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F |