S5I
Summary
| Name: | Cerdulatinib |
| Synonyms: | 4-(cyclopropylamino)-2-[[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]amino]pyrimidine-5-carboxamide |
| Formula: | C20 H27 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 445.538 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 4-(cyclopropylamino)-2-[[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]amino]pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) |
| InChIKey | InChI | 1.06 | BGLPECHZZQDNCD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)N1CCN(CC1)c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2 |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)N1CCN(CC1)c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCS(=O)(=O)N1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NC4CC4)C(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCS(=O)(=O)N1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NC4CC4)C(=O)N |
