X4U
Summary
| Name: | Citarinostat |
| Synonyms: | 2-[(2-chlorophenyl)(phenyl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide |
| Formula: | C24 H26 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 467.948 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(2-chlorophenyl)(phenyl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 2-[(2-chlorophenyl)-phenyl-amino]-~{N}-[7-(oxidanylamino)-7-oxidanylidene-heptyl]pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1Cl)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31) |
| InChIKey | InChI | 1.06 | VLIUIBXPEDFJRF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3Cl |
| SMILES | CACTVS | 3.385 | ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)N(c2ccccc2Cl)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)N(c2ccccc2Cl)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO |
