4DN
Summary
| Name: | 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol |
| Formula: | C21 H21 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 451.502 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol |
| OpenEye OEToolkits | 1.9.2 | 3-[[2-[[1,1-bis(oxidanylidene)-2,3-dihydro-1,2-benzothiazol-6-yl]amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S1(=O)NCc2c1cc(cc2)Nc3nc(ccn3)N(CCCO)c4cccc5nncc45 |
| InChI | InChI | 1.03 | InChI=1S/C21H21N7O3S/c29-10-2-9-28(18-4-1-3-17-16(18)13-23-27-17)20-7-8-22-21(26-20)25-15-6-5-14-12-24-32(30,31)19(14)11-15/h1,3-8,11,13,24,29H,2,9-10,12H2,(H,23,27)(H,22,25,26) |
| InChIKey | InChI | 1.03 | XIWBNOAYPAXNEG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45 |
| SMILES | CACTVS | 3.385 | OCCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cn[nH]2)c(c1)N(CCCO)c3ccnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cn[nH]2)c(c1)N(CCCO)c3ccnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5 |
