FEU
概要
表記: | 4-chloranyl-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine |
組成式: | C14 H11 Cl F3 N5 O |
電荷: | 0 |
化学式量: | 357.718 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 | 2.0.7 | 4-chloranyl-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine |
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/C14H11ClF3N5O/c1-24-10-4-8(14(16,17)18)3-2-7(10)6-23-12-9(5-20-23)11(15)21-13(19)22-12/h2-5H,6H2,1H3,(H2,19,21,22) |
InChIKey | InChI | 1.03 | CRNFGOLKBZYMGM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1Cn2ncc3c(Cl)nc(N)nc23)C(F)(F)F |
SMILES | CACTVS | 3.385 | COc1cc(ccc1Cn2ncc3c(Cl)nc(N)nc23)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc(ccc1Cn2c3c(cn2)c(nc(n3)N)Cl)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(ccc1Cn2c3c(cn2)c(nc(n3)N)Cl)C(F)(F)F |