RQU
Summary
| Name: | ~{N}-[2-(2-methoxyphenyl)ethyl]-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanamide |
| Formula: | C31 H34 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 550.654 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-(2-methoxyphenyl)ethyl]-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H34N8O2/c1-21(2)39-20-36-28-29(34-18-22-11-13-23(14-12-22)25-9-6-7-16-32-25)37-31(38-30(28)39)35-19-27(40)33-17-15-24-8-4-5-10-26(24)41-3/h4-14,16,20-21H,15,17-19H2,1-3H3,(H,33,40)(H2,34,35,37,38) |
| InChIKey | InChI | 1.06 | FAZBCDJEMSESAO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccccc1CCNC(=O)CNc2nc(NCc3ccc(cc3)c4ccccn4)c5ncn(C(C)C)c5n2 |
| SMILES | CACTVS | 3.385 | COc1ccccc1CCNC(=O)CNc2nc(NCc3ccc(cc3)c4ccccn4)c5ncn(C(C)C)c5n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)c4ccccn4)NCC(=O)NCCc5ccccc5OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)c4ccccn4)NCC(=O)NCCc5ccccc5OC |
