YR2
概要
| 表記: | (3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine |
| 組成式: | C25 H26 N8 O |
| 電荷: | 0 |
| 化学式量: | 454.527 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 | (3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-1'-[3-(3,4-dihydro-2~{H}-1,5-naphthyridin-1-yl)-1~{H}-pyrazolo[3,4-b]pyrazin-6-yl]spiro[3~{H}-1-benzofuran-2,4'-piperidine]-3-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 | NC1c2ccccc2OC21CCN(CC2)c1cnc2c(n[NH]c2n1)N1CCCc2ncccc21 |
| InChI | InChI | 1.06 | InChI=1S/C25H26N8O/c26-22-16-5-1-2-8-19(16)34-25(22)9-13-32(14-10-25)20-15-28-21-23(29-20)30-31-24(21)33-12-4-6-17-18(33)7-3-11-27-17/h1-3,5,7-8,11,15,22H,4,6,9-10,12-14,26H2,(H,29,30,31)/t22-/m1/s1 |
| InChIKey | InChI | 1.06 | RGCGBFIARQENML-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H]1c2ccccc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7ncccc67)n4 |
| SMILES | CACTVS | 3.385 | N[CH]1c2ccccc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7ncccc67)n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)[C@H](C3(O2)CCN(CC3)c4cnc5c(n4)[nH]nc5N6CCCc7c6cccn7)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(C3(O2)CCN(CC3)c4cnc5c(n4)[nH]nc5N6CCCc7c6cccn7)N |
