37I
概要
| 表記: | 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine |
| 組成式: | C17 H21 Cl N8 |
| 電荷: | 0 |
| 化学式量: | 372.855 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 | 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine |
| OpenEye OEToolkits | 2.0.7 | 4-[6-(4-azanyl-4-methyl-piperidin-1-yl)-1~{H}-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloranyl-~{N}-methyl-pyridin-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 | CC1(N)CCN(CC1)c1nc2[NH]nc(c2nc1)c1ccnc(NC)c1Cl |
| InChI | InChI | 1.03 | InChI=1S/C17H21ClN8/c1-17(19)4-7-26(8-5-17)11-9-22-14-13(24-25-16(14)23-11)10-3-6-21-15(20-2)12(10)18/h3,6,9H,4-5,7-8,19H2,1-2H3,(H,20,21)(H,23,24,25) |
| InChIKey | InChI | 1.03 | XLKDUTBYZJONNW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1nccc(c1Cl)c2n[nH]c3nc(cnc23)N4CCC(C)(N)CC4 |
| SMILES | CACTVS | 3.385 | CNc1nccc(c1Cl)c2n[nH]c3nc(cnc23)N4CCC(C)(N)CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4ccnc(c4Cl)NC)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4ccnc(c4Cl)NC)N |
