B8I
概要
| 表記: | methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate |
| 組成式: | C25 H32 N10 O3 |
| 電荷: | 0 |
| 化学式量: | 520.587 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 | methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate |
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 | 1.06 | InChI=1S/C25H32N10O3/c1-32-16-18(15-27-32)29-24-30-20-7-9-34(10-8-26)23(36)21(20)22(31-24)28-17-3-5-19(6-4-17)33-11-13-35(14-12-33)25(37)38-2/h7,9,15-17,19H,3-6,10-14H2,1-2H3,(H2,28,29,30,31)/t17-,19- |
| InChIKey | InChI | 1.06 | HGLZLKIEOLRRSD-UAPYVXQJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3nc(Nc4cnn(C)c4)nc5C=CN(CC#N)C(=O)c35 |
| SMILES | CACTVS | 3.385 | COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3nc(Nc4cnn(C)c4)nc5C=CN(CC#N)C(=O)c35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)Nc2nc3c(c(n2)NC4CCC(CC4)N5CCN(CC5)C(=O)OC)C(=O)N(C=C3)CC#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)Nc2nc3c(c(n2)NC4CCC(CC4)N5CCN(CC5)C(=O)OC)C(=O)N(C=C3)CC#N |
