ITI
Summary
| Name: | N-[3-(5-{2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylacetamide |
| Formula: | C33 H29 N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 587.694 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[5-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}-2-phenylacetamide |
| OpenEye OEToolkits | 1.7.0 | N-[3-[5-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenyl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc6cccc(c1nc5sccn5c1c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)c6)Cc7ccccc7 |
| SMILES_CANONICAL | CACTVS | 3.370 | O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccc(cc6)N7CCOCC7)n5 |
| SMILES | CACTVS | 3.370 | O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccc(cc6)N7CCOCC7)n5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CC(=O)Nc2cccc(c2)c3c(n4ccsc4n3)c5ccnc(n5)Nc6ccc(cc6)N7CCOCC7 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CC(=O)Nc2cccc(c2)c3c(n4ccsc4n3)c5ccnc(n5)Nc6ccc(cc6)N7CCOCC7 |
| InChI | InChI | 1.03 | InChI=1S/C33H29N7O2S/c41-29(21-23-5-2-1-3-6-23)35-26-8-4-7-24(22-26)30-31(40-17-20-43-33(40)38-30)28-13-14-34-32(37-28)36-25-9-11-27(12-10-25)39-15-18-42-19-16-39/h1-14,17,20,22H,15-16,18-19,21H2,(H,35,41)(H,34,36,37) |
| InChIKey | InChI | 1.03 | BFTPDUXUTFGDLP-UHFFFAOYSA-N |
