XJ3
概要
| 表記: | N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine |
| 組成式: | C25 H34 N6 O2 |
| 電荷: | 0 |
| 化学式量: | 450.576 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 | 2.0.6 | ~{N}'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-~{N}-methyl-ethane-1,2-diamine |
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/C25H34N6O2/c1-16-23(22-17(2)31-33-18(22)3)29-25(30-24(16)28-21-8-12-32-13-9-21)20-7-5-6-19(14-20)15-27-11-10-26-4/h5-7,14,21,26-27H,8-13,15H2,1-4H3,(H,28,29,30) |
| InChIKey | InChI | 1.03 | HUESDICJTDCQLW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNCCNCc1cccc(c1)c2nc(NC3CCOCC3)c(C)c(n2)c4c(C)onc4C |
| SMILES | CACTVS | 3.385 | CNCCNCc1cccc(c1)c2nc(NC3CCOCC3)c(C)c(n2)c4c(C)onc4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(nc(nc1NC2CCOCC2)c3cccc(c3)CNCCNC)c4c(noc4C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(nc(nc1NC2CCOCC2)c3cccc(c3)CNCCNC)c4c(noc4C)C |
