LQ5
概要
| 表記: | 1-[4-(2-azanylpyrimidin-4-yl)oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea |
| 組成式: | C24 H26 F3 N7 O2 |
| 電荷: | 0 |
| 化学式量: | 501.504 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 1.7.6 | 1-[4-(2-azanylpyrimidin-4-yl)oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35) |
| InChIKey | InChI | 1.03 | PWDLXPJQFNVTNL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)Nc3ccc(cc3)Oc4ccnc(n4)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)Nc3ccc(cc3)Oc4ccnc(n4)N |
