3NW
Summary
| Name: | 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea |
| Formula: | C24 H34 N8 O S |
| Formal charge: | 0 |
| Formula weight: | 482.645 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl)benzyl]-3-ethylurea |
| OpenEye OEToolkits | 1.7.0 | 1-[[2-[2-(2-dimethylaminoethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethyl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC)NCc1ccccc1c3nc(nc(c2sc(nc2)NC(C)C)c3)NCCN(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CCNC(=O)NCc1ccccc1c2cc(nc(NCCN(C)C)n2)c3sc(NC(C)C)nc3 |
| SMILES | CACTVS | 3.370 | CCNC(=O)NCc1ccccc1c2cc(nc(NCCN(C)C)n2)c3sc(NC(C)C)nc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCNC(=O)NCc1ccccc1c2cc(nc(n2)NCCN(C)C)c3cnc(s3)NC(C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCNC(=O)NCc1ccccc1c2cc(nc(n2)NCCN(C)C)c3cnc(s3)NC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C24H34N8OS/c1-6-25-23(33)27-14-17-9-7-8-10-18(17)19-13-20(21-15-28-24(34-21)29-16(2)3)31-22(30-19)26-11-12-32(4)5/h7-10,13,15-16H,6,11-12,14H2,1-5H3,(H,28,29)(H2,25,27,33)(H,26,30,31) |
| InChIKey | InChI | 1.03 | JQWPDTBHOVYRPB-UHFFFAOYSA-N |
