4T5
概要
| 表記: | N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine |
| 組成式: | C17 H25 N7 |
| 電荷: | 0 |
| 化学式量: | 327.427 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~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine |
| OpenEye OEToolkits | 1.9.2 | N2-[(4-azanylcyclohexyl)methyl]-N4-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-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 |
| SMILES | ACDLabs | 12.01 | n2c(NCC1CCC(N)CC1)nccc2Nc3cc(nn3)C4CC4 |
| InChI | InChI | 1.03 | InChI=1S/C17H25N7/c18-13-5-1-11(2-6-13)10-20-17-19-8-7-15(22-17)21-16-9-14(23-24-16)12-3-4-12/h7-9,11-13H,1-6,10,18H2,(H3,19,20,21,22,23,24)/t11-,13- |
| InChIKey | InChI | 1.03 | TUBDCTXNBUJRCI-AULYBMBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CC[C@@H](CC1)CNc2nccc(Nc3[nH]nc(c3)C4CC4)n2 |
| SMILES | CACTVS | 3.385 | N[CH]1CC[CH](CC1)CNc2nccc(Nc3[nH]nc(c3)C4CC4)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cnc(nc1Nc2cc(n[nH]2)C3CC3)NCC4CCC(CC4)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cnc(nc1Nc2cc(n[nH]2)C3CC3)NCC4CCC(CC4)N |
