4MH
Summary
| Name: | 2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide |
| Formula: | C22 H32 N6 O4 S |
| Formal charge: | 0 |
| Formula weight: | 476.592 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 2-(butylamino)-4-[(4-oxidanylcyclohexyl)amino]-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N)c1ccc(cc1)CNC(=O)c2cnc(nc2NC3CCC(O)CC3)NCCCC |
| InChI | InChI | 1.03 | InChI=1S/C22H32N6O4S/c1-2-3-12-24-22-26-14-19(20(28-22)27-16-6-8-17(29)9-7-16)21(30)25-13-15-4-10-18(11-5-15)33(23,31)32/h4-5,10-11,14,16-17,29H,2-3,6-9,12-13H2,1H3,(H,25,30)(H2,23,31,32)(H2,24,26,27,28)/t16-,17- |
| InChIKey | InChI | 1.03 | CQFHCAGCNILQLR-QAQDUYKDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCNc1ncc(C(=O)NCc2ccc(cc2)[S](N)(=O)=O)c(N[C@@H]3CC[C@@H](O)CC3)n1 |
| SMILES | CACTVS | 3.385 | CCCCNc1ncc(C(=O)NCc2ccc(cc2)[S](N)(=O)=O)c(N[CH]3CC[CH](O)CC3)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NCc3ccc(cc3)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NCc3ccc(cc3)S(=O)(=O)N |
