Y4W
Summary
| Name: | 1-[4-({7-[(3,4-difluorophenyl)methyl]-9-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl}amino)benzoyl]piperidine-4-sulfonamide |
| Formula: | C25 H25 F2 N7 O4 S |
| Formal charge: | 0 |
| Formula weight: | 557.572 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[4-({7-[(3,4-difluorophenyl)methyl]-9-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl}amino)benzoyl]piperidine-4-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | 1-[4-[[7-[[3,4-bis(fluoranyl)phenyl]methyl]-9-methyl-8-oxidanylidene-purin-2-yl]amino]phenyl]carbonylpiperidine-4-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NS(=O)(=O)C1CCN(CC1)C(=O)c1ccc(cc1)Nc1ncc2c(n1)N(C)C(=O)N2Cc1ccc(F)c(F)c1 |
| InChI | InChI | 1.06 | InChI=1S/C25H25F2N7O4S/c1-32-22-21(34(25(32)36)14-15-2-7-19(26)20(27)12-15)13-29-24(31-22)30-17-5-3-16(4-6-17)23(35)33-10-8-18(9-11-33)39(28,37)38/h2-7,12-13,18H,8-11,14H2,1H3,(H2,28,37,38)(H,29,30,31) |
| InChIKey | InChI | 1.06 | IBSMVQZPUVXXRF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(Cc2ccc(F)c(F)c2)c3cnc(Nc4ccc(cc4)C(=O)N5CCC(CC5)[S](N)(=O)=O)nc13 |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(Cc2ccc(F)c(F)c2)c3cnc(Nc4ccc(cc4)C(=O)N5CCC(CC5)[S](N)(=O)=O)nc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CCC(CC4)S(=O)(=O)N)N(C1=O)Cc5ccc(c(c5)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CCC(CC4)S(=O)(=O)N)N(C1=O)Cc5ccc(c(c5)F)F |
