69Q
概要
| 表記: | 2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol |
| 別名: | Enasidenib AG-221 |
| 組成式: | C19 H17 F6 N7 O |
| 電荷: | 0 |
| 化学式量: | 473.375 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 | 2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol |
| OpenEye OEToolkits | 2.0.4 | 2-methyl-1-[[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol |
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 | c3(cccc(c1nc(NCC(O)(C)C)nc(n1)Nc2cc(ncc2)C(F)(F)F)n3)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) |
| InChIKey | InChI | 1.03 | DYLUUSLLRIQKOE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)c3cccc(n3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(C)(O)CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)c3cccc(n3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)(CNc1nc(nc(n1)Nc2ccnc(c2)C(F)(F)F)c3cccc(n3)C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)(CNc1nc(nc(n1)Nc2ccnc(c2)C(F)(F)F)c3cccc(n3)C(F)(F)F)O |
