BYL
概要
| 表記: | (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol |
| 組成式: | C25 H29 Cl F2 N6 O2 |
| 電荷: | 0 |
| 化学式量: | 518.987 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,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol |
| OpenEye OEToolkits | 2.0.7 | (3~{R},4~{R})-4-[4-[2-[[1-[(1~{R})-2,2-bis(fluoranyl)cyclopropyl]-5-methyl-pyrazol-4-yl]amino]-6-chloranyl-quinazolin-7-yl]piperidin-1-yl]-4-methyl-oxolan-3-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 | OC1COCC1(C)N1CCC(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3C)ncc2cc1Cl |
| InChI | InChI | 1.03 | InChI=1S/C25H29ClF2N6O2/c1-14-20(11-30-34(14)21-9-25(21,27)28)32-23-29-10-16-7-18(26)17(8-19(16)31-23)15-3-5-33(6-4-15)24(2)13-36-12-22(24)35/h7-8,10-11,15,21-22,35H,3-6,9,12-13H2,1-2H3,(H,29,31,32)/t21-,22+,24-/m1/s1 |
| InChIKey | InChI | 1.03 | VFCYOTBJVABSBY-AOHZBQACSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1n(ncc1Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)[C@]5(C)COC[C@@H]5O)[C@@H]6CC6(F)F |
| SMILES | CACTVS | 3.385 | Cc1n(ncc1Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)[C]5(C)COC[CH]5O)[CH]6CC6(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cnn1[C@@H]2CC2(F)F)Nc3ncc4cc(c(cc4n3)C5CCN(CC5)[C@@]6(COC[C@@H]6O)C)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cnn1C2CC2(F)F)Nc3ncc4cc(c(cc4n3)C5CCN(CC5)C6(COCC6O)C)Cl |
