4DL
Summary
| Name: | 2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol |
| Formula: | C20 H19 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 437.475 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol |
| OpenEye OEToolkits | 1.9.2 | 2-[[2-[[1,1-bis(oxidanylidene)-2,3-dihydro-1,2-benzothiazol-6-yl]amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCCN(c1nc(ncc1)Nc2cc3c(cc2)CNS3(=O)=O)c4cccc5nncc45 |
| InChI | InChI | 1.03 | InChI=1S/C20H19N7O3S/c28-9-8-27(17-3-1-2-16-15(17)12-22-26-16)19-6-7-21-20(25-19)24-14-5-4-13-11-23-31(29,30)18(13)10-14/h1-7,10,12,23,28H,8-9,11H2,(H,22,26)(H,21,24,25) |
| InChIKey | InChI | 1.03 | FJNNGDRUSXSMAJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45 |
| SMILES | CACTVS | 3.385 | OCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cn[nH]2)c(c1)N(CCO)c3ccnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cn[nH]2)c(c1)N(CCO)c3ccnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5 |
