8OV
概要
| 表記: | N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide |
| 組成式: | C27 H30 F3 N7 O3 |
| 電荷: | 0 |
| 化学式量: | 557.567 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-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide |
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 | n1cc(c(nc1Nc2c(cc(cc2)N3CCN(C(=O)C)CC3)OC)Nc4cccc(c4)NC(CC)=O)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C27H30F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h5-9,14-16H,4,10-13H2,1-3H3,(H,32,39)(H2,31,33,34,35) |
| InChIKey | InChI | 1.03 | XRXFHVJORXTVSS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(cc3OC)N4CCN(CC4)C(C)=O)ncc2C(F)(F)F)c1 |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(cc3OC)N4CCN(CC4)C(C)=O)ncc2C(F)(F)F)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C(=O)C)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C(=O)C)C(F)(F)F |
