4DQ
Summary
| Name: | N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine |
| Formula: | C20 H18 F N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 439.466 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine |
| OpenEye OEToolkits | 1.9.2 | N2-[1,1-bis(oxidanylidene)-2,3-dihydro-1,2-benzothiazol-6-yl]-N4-ethyl-5-fluoranyl-N4-(1H-indazol-4-yl)pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc3c(N(c2c1cnnc1ccc2)CC)nc(nc3)Nc5cc4S(=O)(=O)NCc4cc5 |
| InChI | InChI | 1.03 | InChI=1S/C20H18FN7O2S/c1-2-28(17-5-3-4-16-14(17)10-23-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-24-31(29,30)18(12)8-13/h3-8,10-11,24H,2,9H2,1H3,(H,23,27)(H,22,25,26) |
| InChIKey | InChI | 1.03 | LLBDUMUPBVPAMJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F |
| SMILES | CACTVS | 3.385 | CCN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)F |
