A1ERS
Summary
| Name: | ~{N}-[[3-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]phenyl]methyl]ethanamide |
| Formula: | C25 H27 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 473.527 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[3-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]phenyl]methyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H27N7O3/c1-16(33)28-14-17-3-2-4-21(13-17)35-20-7-5-18(6-8-20)31-22-23(26)29-15-30-24(22)32(25(31)34)19-9-11-27-12-10-19/h2-8,13,15,19,27H,9-12,14H2,1H3,(H,28,33)(H2,26,29,30) |
| InChIKey | InChI | 1.06 | RAUAFLDCBPAPHJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCc1cccc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c1 |
| SMILES | CACTVS | 3.385 | CC(=O)NCc1cccc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)NCc1cccc(c1)Oc2ccc(cc2)N3c4c(ncnc4N(C3=O)C5CCNCC5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NCc1cccc(c1)Oc2ccc(cc2)N3c4c(ncnc4N(C3=O)C5CCNCC5)N |
