8WN
Summary
| Name: | ~{N}-[2-[4-[4-[(1-methyl-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl)methyl]-4-oxidanyl-piperidin-1-yl]carbonylphenyl]phenyl]ethanesulfonamide |
| Formula: | C27 H30 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 550.629 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[2-[4-[4-[(1-methyl-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl)methyl]-4-oxidanyl-piperidin-1-yl]carbonylphenyl]phenyl]ethanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H30N6O5S/c1-3-39(37,38)30-23-7-5-4-6-21(23)19-8-10-20(11-9-19)25(34)32-14-12-27(36,13-15-32)17-33-18-28-24-22(26(33)35)16-29-31(24)2/h4-11,16,18,30,36H,3,12-15,17H2,1-2H3 |
| InChIKey | InChI | 1.03 | RLNXXNBZMTXHGJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)Nc1ccccc1c2ccc(cc2)C(=O)N3CCC(O)(CC3)CN4C=Nc5n(C)ncc5C4=O |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)Nc1ccccc1c2ccc(cc2)C(=O)N3CCC(O)(CC3)CN4C=Nc5n(C)ncc5C4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCS(=O)(=O)Nc1ccccc1c2ccc(cc2)C(=O)N3CCC(CC3)(CN4C=Nc5c(cnn5C)C4=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCS(=O)(=O)Nc1ccccc1c2ccc(cc2)C(=O)N3CCC(CC3)(CN4C=Nc5c(cnn5C)C4=O)O |
