4DT
Summary
| Name: | 3-[6-({4-[ethyl(1H-indazol-4-yl)amino]-5-fluoropyrimidin-2-yl}amino)-2,4-dihydro-1H-indazol-1-yl]propan-1-ol |
| Formula: | C23 H25 F N8 O |
| Formal charge: | 0 |
| Formula weight: | 448.496 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[6-({4-[ethyl(1H-indazol-4-yl)amino]-5-fluoropyrimidin-2-yl}amino)-2,4-dihydro-1H-indazol-1-yl]propan-1-ol |
| OpenEye OEToolkits | 1.9.2 | 3-[6-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoranyl-pyrimidin-2-yl]amino]-2,4-dihydroindazol-1-yl]propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc3cnc(NC1=CCC=2C(=C1)N(NC=2)CCCO)nc3N(c5c4cnnc4ccc5)CC |
| InChI | InChI | 1.03 | InChI=1S/C23H25FN8O/c1-2-31(20-6-3-5-19-17(20)13-26-30-19)22-18(24)14-25-23(29-22)28-16-8-7-15-12-27-32(9-4-10-33)21(15)11-16/h3,5-6,8,11-14,27,33H,2,4,7,9-10H2,1H3,(H,26,30)(H,25,28,29) |
| InChIKey | InChI | 1.03 | WTARZSVAAGFJEN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(c1cccc2[nH]ncc12)c3nc(NC4=CCC5=CNN(CCCO)C5=C4)ncc3F |
| SMILES | CACTVS | 3.385 | CCN(c1cccc2[nH]ncc12)c3nc(NC4=CCC5=CNN(CCCO)C5=C4)ncc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)NC4=CCC5=CNN(C5=C4)CCCO)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)NC4=CCC5=CNN(C5=C4)CCCO)F |
