5QS
Summary
| Name: | 1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol |
| Formula: | C21 H25 N7 O |
| Formal charge: | 0 |
| Formula weight: | 391.47 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H25N7O/c1-21(2,29)13-25-19-24-12-16(18(28-19)11-14-3-4-14)17-7-10-23-20(27-17)26-15-5-8-22-9-6-15/h5-10,12,14,29H,3-4,11,13H2,1-2H3,(H,24,25,28)(H,22,23,26,27) |
| InChIKey | InChI | 1.03 | XJTIGGCBXFIZJV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)CNc1ncc(c(CC2CC2)n1)c3ccnc(Nc4ccncc4)n3 |
| SMILES | CACTVS | 3.385 | CC(C)(O)CNc1ncc(c(CC2CC2)n1)c3ccnc(Nc4ccncc4)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)(CNc1ncc(c(n1)CC2CC2)c3ccnc(n3)Nc4ccncc4)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)(CNc1ncc(c(n1)CC2CC2)c3ccnc(n3)Nc4ccncc4)O |
