RV6
Summary
| Name: | (2~{R})-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)amino]purin-2-yl]amino]butan-1-ol |
| Formula: | C23 H27 N7 O |
| Formal charge: | 0 |
| Formula weight: | 417.507 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)amino]purin-2-yl]amino]butan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-10-8-16(9-11-18)19-7-5-6-12-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1 |
| InChIKey | InChI | 1.06 | CWYPIRLIVVXCBY-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](CO)Nc1nc(Nc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1 |
| SMILES | CACTVS | 3.385 | CC[CH](CO)Nc1nc(Nc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(cc3)c4ccccn4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(cc3)c4ccccn4 |
