ESK
Summary
| Name: | 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide |
| Formula: | C27 H28 Cl N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 521.995 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H28ClN5O4/c28-22-13-29-27(30-20-8-10-37-11-9-20)32-25(22)18-6-7-19-14-33(26(36)21(19)12-18)15-24(35)31-23(16-34)17-4-2-1-3-5-17/h1-7,12-13,20,23,34H,8-11,14-16H2,(H,31,35)(H,29,30,32)/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | MWUVKGXBEJSWSJ-HSZRJFAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5 |
| SMILES | CACTVS | 3.385 | OC[CH](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)[C@@H](CO)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C(CO)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl |
