PD3
概要
| 表記: | 1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea |
| 組成式: | C25 H24 F3 N7 O |
| 電荷: | 0 |
| 化学式量: | 495.5 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea |
| OpenEye OEToolkits | 1.5.0 | 1-[3-[(4-amino-1-cyclopentyl-pyrazolo[4,5-e]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea |
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 | 10.04 | FC(F)(F)c1cc(ccc1)NC(=O)Nc2cccc(c2)Cc4nn(c3ncnc(c34)N)C5CCCC5 |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(nc(Cc3cccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c3)c12)C5CCCC5 |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(nc(Cc3cccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c3)c12)C5CCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3c4c(ncnc4n(n3)C5CCCC5)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3c4c(ncnc4n(n3)C5CCCC5)N |
| InChI | InChI | 1.03 | InChI=1S/C25H24F3N7O/c26-25(27,28)16-6-4-8-18(13-16)33-24(36)32-17-7-3-5-15(11-17)12-20-21-22(29)30-14-31-23(21)35(34-20)19-9-1-2-10-19/h3-8,11,13-14,19H,1-2,9-10,12H2,(H2,29,30,31)(H2,32,33,36) |
| InChIKey | InChI | 1.03 | RKZUINFXRREENO-UHFFFAOYSA-N |
