4DK
Summary
| Name: | 3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol |
| Formula: | C24 H23 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 441.485 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol |
| OpenEye OEToolkits | 1.9.2 | 3-[1H-indazol-4-yl-[2-[[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino]pyrimidin-4-yl]amino]propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1c(ocn1)c2cc(ccc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5 |
| InChI | InChI | 1.03 | InChI=1S/C24H23N7O2/c1-16-23(33-15-26-16)17-5-2-6-18(13-17)28-24-25-10-9-22(29-24)31(11-4-12-32)21-8-3-7-20-19(21)14-27-30-20/h2-3,5-10,13-15,32H,4,11-12H2,1H3,(H,27,30)(H,25,28,29) |
| InChIKey | InChI | 1.03 | ONJMWLWJHWIOQJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncoc1c2cccc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)c2 |
| SMILES | CACTVS | 3.385 | Cc1ncoc1c2cccc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(ocn1)c2cccc(c2)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(ocn1)c2cccc(c2)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5 |
