6UX
概要
| 表記: | 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea |
| 組成式: | C25 H22 F3 N7 O4 S |
| 電荷: | 0 |
| 化学式量: | 573.547 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 | 2.0.5 | 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)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/C25H22F3N7O4S/c1-35(22-13-14-30-23(34-22)31-18-3-2-4-21(15-18)40(29,37)38)19-9-5-16(6-10-19)32-24(36)33-17-7-11-20(12-8-17)39-25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36) |
| InChIKey | InChI | 1.03 | SNRUTMWCDZHKKM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3 |
| SMILES | CACTVS | 3.385 | CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CN(c1ccc(cc1)NC(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccnc(n3)Nc4cccc(c4)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.5 | CN(c1ccc(cc1)NC(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccnc(n3)Nc4cccc(c4)S(=O)(=O)N |
