AK1
概要
| 表記: | 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea |
| 組成式: | C19 H15 F3 N6 O S2 |
| 電荷: | 0 |
| 化学式量: | 464.487 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea |
| OpenEye OEToolkits | 1.5.0 | 1-[5-[2-(thieno[2,3-e]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[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 |
| SMILES | ACDLabs | 10.04 | FC(F)(F)c1cc(ccc1)NC(=O)Nc2ncc(s2)CCNc4ncnc3c4scc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | FC(F)(F)c1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1 |
| SMILES | CACTVS | 3.341 | FC(F)(F)c1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29) |
| InChIKey | InChI | 1.03 | JJHXPDTVQKWKHA-UHFFFAOYSA-N |
