C122H122ClF10N25O13 — CID 157181472
4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-hydroxy-5-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide (PubChem CID 157181472) has the molecular formula C122H122ClF10N25O13 and a molecular weight of 2371.91 g/mol. Its IUPAC name is 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-hydroxy-5-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide.
| Compound Name | 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-hydroxy-5-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide |
|---|---|
| PubChem CID | 157181472 |
| Molecular Formula | C122H122ClF10N25O13 |
| Molecular Weight | 2371.91 g/mol |
| Exact Mass | 2369.92 |
| IUPAC Name | 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-hydroxy-5-(3-hydroxyphenyl)anilino]-2-propan-2-ylbenzohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-[3-(2-hydroxyphenyl)-5-(trifluoromethyl)anilino]-2-propylbenzohydrazide |
| SMILES | CC(C)Cc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1.CC(C)c1cc(Nc2cc(O)cc(-c3cccc(O)c3)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1.CC(C)c1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1.CCCc1cc(Nc2cc(-c3ccccc3O)cc(C(F)(F)F)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1 |
| InChI | InChI=1S/C31H32ClFN6O3.C31H30F4N6O3.C30H29F4N7O3.C30H31FN6O4/c1-19(2)12-22-15-24(35-25-14-21(13-23(32)17-25)20-4-3-5-26(40)16-20)6-7-27(22)30(41)37-38-31-34-18-28(33)29(36-31)39-8-10-42-11-9-39;1-2-5-19-15-22(37-23-16-20(14-21(17-23)31(33,34)35)24-6-3-4-7-27(24)42)8-9-25(19)29(43)39-40-30-36-18-26(32)28(38-30)41-10-12-44-13-11-41;1-17(2)26-24(36-21-13-19(12-20(15-21)30(32,33)34)18-4-3-5-22(42)14-18)6-7-25(37-26)28(43)39-40-29-35-16-23(31)27(38-29)41-8-10-44-11-9-41;1-18(2)26-16-21(33-22-12-20(14-24(39)15-22)19-4-3-5-23(38)13-19)6-7-25(26)29(40)35-36-30-32-17-27(31)28(34-30)37-8-10-41-11-9-37/h3-7,13-19,35,40H,8-12H2,1-2H3,(H,37,41)(H,34,36,38);3-4,6-9,14-18,37,42H,2,5,10-13H2,1H3,(H,39,43)(H,36,38,40);3-7,12-17,36,42H,8-11H2,1-2H3,(H,39,43)(H,35,38,40);3-7,12-18,33,38-39H,8-11H2,1-2H3,(H,35,40)(H,32,34,36) |
| InChIKey | AOPRLMMFNKEJDO-UHFFFAOYSA-N |
| XLogP | 23.49 |
| TPSA | 479.68 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 171 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2371.91 |
| LogP ≤ 5 | 23.49 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|