SJS
概要
| 表記: | 4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one |
| 組成式: | C21 H18 F2 N6 O2 |
| 電荷: | 0 |
| 化学式量: | 424.403 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | 4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C21H18F2N6O2/c22-14-2-1-3-15(23)18(14)11-8-13-19(27-28-20(13)24-10-11)16-9-17(31)26-21(25-16)29-6-4-12(30)5-7-29/h1-3,8-10,12,30H,4-7H2,(H,24,27,28)(H,25,26,31) |
| InChIKey | InChI | 1.03 | CAASTELLWPCGBG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1CCN(CC1)C2=NC(=CC(=O)N2)c3[nH]nc4ncc(cc34)c5c(F)cccc5F |
| SMILES | CACTVS | 3.385 | OC1CCN(CC1)C2=NC(=CC(=O)N2)c3[nH]nc4ncc(cc34)c5c(F)cccc5F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)F)c2cc3c([nH]nc3nc2)C4=CC(=O)NC(=N4)N5CCC(CC5)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)F)c2cc3c([nH]nc3nc2)C4=CC(=O)NC(=N4)N5CCC(CC5)O)F |
