30T
Summary
| Name: | trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol |
| Formula: | C26 H27 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 489.589 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol |
| OpenEye OEToolkits | 1.7.6 | 4-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl]amino]cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccccc1)c3cc(nc(NC2CCC(O)CC2)c3)Nc4nnc(c4)c5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C26H27N5O3S/c32-20-13-11-19(12-14-20)27-24-15-22(35(33,34)21-9-5-2-6-10-21)16-25(28-24)29-26-17-23(30-31-26)18-7-3-1-4-8-18/h1-10,15-17,19-20,32H,11-14H2,(H3,27,28,29,30,31)/t19-,20- |
| InChIKey | InChI | 1.03 | YIGXUZJWVOKKIO-MXVIHJGJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CC[C@@H](CC1)Nc2cc(cc(Nc3cc([nH]n3)c4ccccc4)n2)[S](=O)(=O)c5ccccc5 |
| SMILES | CACTVS | 3.385 | O[CH]1CC[CH](CC1)Nc2cc(cc(Nc3cc([nH]n3)c4ccccc4)n2)[S](=O)(=O)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)c2cc(n[nH]2)Nc3cc(cc(n3)NC4CCC(CC4)O)S(=O)(=O)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)c2cc(n[nH]2)Nc3cc(cc(n3)NC4CCC(CC4)O)S(=O)(=O)c5ccccc5 |
