1QK
Summary
| Name: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium |
| Synonyms: | DINACICLIB |
| Formula: | C21 H29 N6 O2 |
| Formal charge: | 1 |
| Formula weight: | 397.494 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium |
| OpenEye OEToolkits | 1.7.6 | 2-[(2S)-1-[3-ethyl-7-[(1-oxidanylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2c(cc(NCc1ccc[n+](O)c1)n3ncc(c23)CC)N4C(CCO)CCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C21H29N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28-29H,2-4,7-8,10-11,13H2,1H3/q+1/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | WBUFFOKXERTKGU-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[C@H]4CCO |
| SMILES | CACTVS | 3.370 | CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[CH]4CCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCC[C@H]4CCO |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCCC4CCO |
