UUF
概要
| 表記: | 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol |
| 組成式: | C22 H23 N7 O |
| 電荷: | 0 |
| 化学式量: | 401.464 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 | 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol |
| OpenEye OEToolkits | 2.0.7 | 2-[2-[6-[6-(1~{H}-pyrazol-5-yl)indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol |
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 | CC(C)(O)C12CC(C1)N(C2)c1cc(ncn1)n1ncc2ccc(cc12)c1ccn[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C22H23N7O/c1-21(2,30)22-9-16(10-22)28(12-22)19-8-20(24-13-23-19)29-18-7-14(17-5-6-25-27-17)3-4-15(18)11-26-29/h3-8,11,13,16,30H,9-10,12H2,1-2H3,(H,25,27)/t16-,22- |
| InChIKey | InChI | 1.06 | VGHHZMPDXMQZDE-CIEDQVTBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)C12CC(C1)N(C2)c3cc(ncn3)n4ncc5ccc(cc45)c6[nH]ncc6 |
| SMILES | CACTVS | 3.385 | CC(C)(O)C12CC(C1)N(C2)c3cc(ncn3)n4ncc5ccc(cc45)c6[nH]ncc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C12CC(C1)N(C2)c3cc(ncn3)n4c5cc(ccc5cn4)c6ccn[nH]6)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C12CC(C1)N(C2)c3cc(ncn3)n4c5cc(ccc5cn4)c6ccn[nH]6)O |
