JBI
Summary
| Name: | 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine |
| Formula: | C23 H23 F N6 O |
| Formal charge: | 0 |
| Formula weight: | 418.467 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine |
| OpenEye OEToolkits | 1.7.2 | 9-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)purine-2,8-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccccc1Nc3nc2cnc(nc2n3C4CCCC4)Nc5ccc(OC)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29) |
| InChIKey | InChI | 1.03 | IMFVPVKPQOQCBY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C5CCCC5)c3n2)cc1 |
| SMILES | CACTVS | 3.370 | COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C5CCCC5)c3n2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | COc1ccc(cc1)Nc2ncc3c(n2)n(c(n3)Nc4ccccc4F)C5CCCC5 |
| SMILES | OpenEye OEToolkits | 1.7.2 | COc1ccc(cc1)Nc2ncc3c(n2)n(c(n3)Nc4ccccc4F)C5CCCC5 |
