66X
概要
| 表記: | N-{(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl}-N'-{4-[(morpholin-4-yl)methyl]-3-(trifluoromethyl)phenyl}urea |
| 組成式: | C22 H28 F3 N7 O2 |
| 電荷: | 0 |
| 化学式量: | 479.499 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 | N-{(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl}-N'-{4-[(morpholin-4-yl)methyl]-3-(trifluoromethyl)phenyl}urea |
| OpenEye OEToolkits | 2.0.4 | 1-[(3~{S})-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(morpholin-4-ylmethyl)-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 | 12.01 | C1C(CCN1c2ccnc(NC)n2)NC(Nc3cc(c(cc3)CN4CCOCC4)C(F)(F)F)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H28F3N7O2/c1-26-20-27-6-4-19(30-20)32-7-5-17(14-32)29-21(33)28-16-3-2-15(18(12-16)22(23,24)25)13-31-8-10-34-11-9-31/h2-4,6,12,17H,5,7-11,13-14H2,1H3,(H,26,27,30)(H2,28,29,33)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | LVIYMOOJJGCMCP-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1nccc(n1)N2CC[C@@H](C2)NC(=O)Nc3ccc(CN4CCOCC4)c(c3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CNc1nccc(n1)N2CC[CH](C2)NC(=O)Nc3ccc(CN4CCOCC4)c(c3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CNc1nccc(n1)N2CC[C@@H](C2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)CN4CCOCC4 |
| SMILES | OpenEye OEToolkits | 2.0.4 | CNc1nccc(n1)N2CCC(C2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)CN4CCOCC4 |
