1BK
Summary
| Name: | trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1-yl}pyrimidin-2-yl)amino]cyclohexanol |
| Formula: | C21 H27 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 445.535 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1-yl}pyrimidin-2-yl)amino]cyclohexanol |
| OpenEye OEToolkits | 1.7.6 | 4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(C)CCCOc1cccc2c1cnn2c3nc(ncc3)NC4CCC(O)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C21H27N5O4S/c1-31(28,29)13-3-12-30-19-5-2-4-18-17(19)14-23-26(18)20-10-11-22-21(25-20)24-15-6-8-16(27)9-7-15/h2,4-5,10-11,14-16,27H,3,6-9,12-13H2,1H3,(H,22,24,25)/t15-,16- |
| InChIKey | InChI | 1.03 | QTUUSRHXDAHSAU-WKILWMFISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[S](=O)(=O)CCCOc1cccc2n(ncc12)c3ccnc(N[C@@H]4CC[C@@H](O)CC4)n3 |
| SMILES | CACTVS | 3.370 | C[S](=O)(=O)CCCOc1cccc2n(ncc12)c3ccnc(N[CH]4CC[CH](O)CC4)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)CCCOc1cccc2c1cnn2c3ccnc(n3)NC4CCC(CC4)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)CCCOc1cccc2c1cnn2c3ccnc(n3)NC4CCC(CC4)O |
