A1ERR
Summary
| Name: | ~{N}-[[5-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]-2-fluoranyl-4-oxidanyl-phenyl]methyl]ethanamide |
| Formula: | C25 H26 F N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 507.517 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[5-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]-2-fluoranyl-4-oxidanyl-phenyl]methyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H26FN7O4/c1-14(34)29-12-15-10-21(20(35)11-19(15)26)37-18-4-2-16(3-5-18)32-22-23(27)30-13-31-24(22)33(25(32)36)17-6-8-28-9-7-17/h2-5,10-11,13,17,28,35H,6-9,12H2,1H3,(H,29,34)(H2,27,30,31) |
| InChIKey | InChI | 1.06 | VWOWWIFCUUNYCT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCc1cc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c(O)cc1F |
| SMILES | CACTVS | 3.385 | CC(=O)NCc1cc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c(O)cc1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)NCc1cc(c(cc1F)O)Oc2ccc(cc2)N3c4c(ncnc4N(C3=O)C5CCNCC5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NCc1cc(c(cc1F)O)Oc2ccc(cc2)N3c4c(ncnc4N(C3=O)C5CCNCC5)N |
