A1L6I
Summary
| Name: | [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone |
| Formula: | C28 H33 F N8 O S |
| Formal charge: | 0 |
| Formula weight: | 548.678 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H33FN8OS/c1-5-35(6-2)28-32-22-9-7-19(15-23(22)39-28)25-21(29)17-31-27(34-25)33-24-10-8-20(16-30-24)26(38)37-13-11-36(12-14-37)18(3)4/h7-10,15-18H,5-6,11-14H2,1-4H3,(H,30,31,33,34) |
| InChIKey | InChI | 1.06 | QXLHPZGOJNRMDZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)c1sc2cc(ccc2n1)c3nc(Nc4ccc(cn4)C(=O)N5CCN(CC5)C(C)C)ncc3F |
| SMILES | CACTVS | 3.385 | CCN(CC)c1sc2cc(ccc2n1)c3nc(Nc4ccc(cn4)C(=O)N5CCN(CC5)C(C)C)ncc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)c1nc2ccc(cc2s1)c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCN(CC5)C(C)C)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)c1nc2ccc(cc2s1)c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCN(CC5)C(C)C)F |
