B1I
概要
| 表記: | N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine |
| 組成式: | C19 H24 F N5 O |
| 電荷: | 0 |
| 化学式量: | 357.425 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-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3~{R})-1-(3-fluorophenyl)piperidin-3-yl]-6-morpholin-4-yl-pyrimidin-4-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 |
| SMILES | ACDLabs | 12.01 | Fc1cccc(c1)N1CCCC(C1)Nc1cc(ncn1)N1CCOCC1 |
| InChI | InChI | 1.03 | InChI=1S/C19H24FN5O/c20-15-3-1-5-17(11-15)25-6-2-4-16(13-25)23-18-12-19(22-14-21-18)24-7-9-26-10-8-24/h1,3,5,11-12,14,16H,2,4,6-10,13H2,(H,21,22,23)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | JEUVMKMFSZNWAD-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1cccc(c1)N2CCC[C@H](C2)Nc3cc(ncn3)N4CCOCC4 |
| SMILES | CACTVS | 3.385 | Fc1cccc(c1)N2CCC[CH](C2)Nc3cc(ncn3)N4CCOCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)F)N2CCC[C@H](C2)Nc3cc(ncn3)N4CCOCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)F)N2CCCC(C2)Nc3cc(ncn3)N4CCOCC4 |
