QL2
概要
| 表記: | 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile |
| 組成式: | C14 H10 F2 N6 |
| 電荷: | 0 |
| 化学式量: | 300.266 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 11.02 | 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile |
| OpenEye OEToolkits | 1.6.1 | 6-[(3,5-difluorophenyl)amino]-9-ethyl-purine-2-carbonitrile |
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 | 11.02 | Fc1cc(cc(F)c1)Nc3nc(nc2c3ncn2CC)C#N |
| SMILES_CANONICAL | CACTVS | 3.352 | CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N |
| SMILES | CACTVS | 3.352 | CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCn1cnc2c1nc(nc2Nc3cc(cc(c3)F)F)C#N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCn1cnc2c1nc(nc2Nc3cc(cc(c3)F)F)C#N |
| InChI | InChI | 1.03 | InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21) |
| InChIKey | InChI | 1.03 | SZYYBVWPURUFRR-UHFFFAOYSA-N |
