3NU
概要
| 表記: | 4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine |
| 別名: | 4-(3-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine |
| 組成式: | C16 H24 N6 |
| 電荷: | 0 |
| 化学式量: | 300.402 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-(1-methylpiperidin-4-yl)-4-[3-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine |
| OpenEye OEToolkits | 1.7.0 | N-(1-methylpiperidin-4-yl)-4-(3-propan-2-yl-1H-pyrazol-4-yl)pyrimidin-2-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 | n2c(c1cnnc1C(C)C)ccnc2NC3CCN(C)CC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)c1n[nH]cc1c2ccnc(NC3CCN(C)CC3)n2 |
| SMILES | CACTVS | 3.370 | CC(C)c1n[nH]cc1c2ccnc(NC3CCN(C)CC3)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)c1c(c[nH]n1)c2ccnc(n2)NC3CCN(CC3)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)c1c(c[nH]n1)c2ccnc(n2)NC3CCN(CC3)C |
| InChI | InChI | 1.03 | InChI=1S/C16H24N6/c1-11(2)15-13(10-18-21-15)14-4-7-17-16(20-14)19-12-5-8-22(3)9-6-12/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,18,21)(H,17,19,20) |
| InChIKey | InChI | 1.03 | YVKZWLZGQQCODL-UHFFFAOYSA-N |
