RQ9
Summary
| Name: | (2~{R})-2-[[6-[[1-(3-chlorophenyl)pyrazol-3-yl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol |
| Formula: | C22 H27 Cl N8 O |
| Formal charge: | 0 |
| Formula weight: | 454.956 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-2-[[6-[[1-(3-chlorophenyl)pyrazol-3-yl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H27ClN8O/c1-4-16(12-32)26-22-27-20(19-21(28-22)30(13-25-19)14(2)3)24-11-17-8-9-31(29-17)18-7-5-6-15(23)10-18/h5-10,13-14,16,32H,4,11-12H2,1-3H3,(H2,24,26,27,28)/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | XQOCHZAMFJBROM-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](CO)Nc1nc(NCc2ccn(n2)c3cccc(Cl)c3)c4ncn(C(C)C)c4n1 |
| SMILES | CACTVS | 3.385 | CC[CH](CO)Nc1nc(NCc2ccn(n2)c3cccc(Cl)c3)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)NCc3ccn(n3)c4cccc(c4)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccn(n3)c4cccc(c4)Cl |
