1J2
Summary
| Name: | trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-indol-1-yl}pyrimidin-2-yl)amino]cyclohexanol |
| Formula: | C24 H31 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 469.6 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-indol-1-yl}pyrimidin-2-yl)amino]cyclohexanol |
| OpenEye OEToolkits | 1.7.6 | 4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(C5CCN(c4c3ccn(c1nc(ncc1)NC2CCC(O)CC2)c3ccc4)CC5)C |
| InChI | InChI | 1.03 | InChI=1S/C24H31N5O3S/c1-33(31,32)19-10-14-28(15-11-19)21-3-2-4-22-20(21)12-16-29(22)23-9-13-25-24(27-23)26-17-5-7-18(30)8-6-17/h2-4,9,12-13,16-19,30H,5-8,10-11,14-15H2,1H3,(H,25,26,27)/t17-,18- |
| InChIKey | InChI | 1.03 | VUQJMYORHRVTLM-IYARVYRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[S](=O)(=O)[C@H]1CCN(CC1)c2cccc3n(ccc23)c4ccnc(N[C@@H]5CC[C@@H](O)CC5)n4 |
| SMILES | CACTVS | 3.370 | C[S](=O)(=O)[CH]1CCN(CC1)c2cccc3n(ccc23)c4ccnc(N[CH]5CC[CH](O)CC5)n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)C1CCN(CC1)c2cccc3c2ccn3c4ccnc(n4)NC5CCC(CC5)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)C1CCN(CC1)c2cccc3c2ccn3c4ccnc(n4)NC5CCC(CC5)O |
