YK2
Summary
| Name: | [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone |
| Formula: | C25 H27 F N8 O S |
| Formal charge: | 0 |
| Formula weight: | 506.598 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H27FN8OS/c1-4-33-9-11-34(12-10-33)23(35)17-6-8-21(27-14-17)30-24-28-15-18(26)22(31-24)16-5-7-19-20(13-16)36-25(29-19)32(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,28,30,31) |
| InChIKey | InChI | 1.03 | AWBAKFAKVVKANT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1CCN(CC1)C(=O)c2ccc(Nc3ncc(F)c(n3)c4ccc5nc(sc5c4)N(C)C)nc2 |
| SMILES | CACTVS | 3.385 | CCN1CCN(CC1)C(=O)c2ccc(Nc3ncc(F)c(n3)c4ccc5nc(sc5c4)N(C)C)nc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1CCN(CC1)C(=O)c2ccc(nc2)Nc3ncc(c(n3)c4ccc5c(c4)sc(n5)N(C)C)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1CCN(CC1)C(=O)c2ccc(nc2)Nc3ncc(c(n3)c4ccc5c(c4)sc(n5)N(C)C)F |
