RLC
Summary
| Name: | (2~{R})-2-[[6-[(3-fluoranyl-4-pyridin-2-yl-phenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol |
| Formula: | C24 H28 F N7 O |
| Formal charge: | 0 |
| Formula weight: | 449.524 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[6-[(3-fluoranyl-4-pyridin-2-yl-phenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H28FN7O/c1-4-17(13-33)29-24-30-22(21-23(31-24)32(14-28-21)15(2)3)27-12-16-8-9-18(19(25)11-16)20-7-5-6-10-26-20/h5-11,14-15,17,33H,4,12-13H2,1-3H3,(H2,27,29,30,31)/t17-/m1/s1 |
| InChIKey | InChI | 1.06 | DZJLJYVQLLFULK-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](CO)Nc1nc(NCc2ccc(c(F)c2)c3ccccn3)c4ncn(C(C)C)c4n1 |
| SMILES | CACTVS | 3.385 | CC[CH](CO)Nc1nc(NCc2ccc(c(F)c2)c3ccccn3)c4ncn(C(C)C)c4n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(c(c3)F)c4ccccn4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(c(c3)F)c4ccccn4 |
