C164H151Cl4F9N42O21S — CID 158741451
5-[3-chloro-5-[2-(3-hydroxyphenyl)acetyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;5-[3-chloro-5-[(3-hydroxyphenyl)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;5-[3-chloro-4-(3-hydroxyphenyl)sulfonyl-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[(3-hydroxyphenyl)methyl]anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 158741451) has the molecular formula C164H151Cl4F9N42O21S and a molecular weight of 3391.15 g/mol. Its IUPAC name is 5-[3-chloro-5-[2-(3-hydroxyphenyl)acetyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;5-[3-chloro-5-[(3-hydroxyphenyl)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;5-[3-chloro-4-(3-hydroxyphenyl)sulfonyl-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[(3-hydroxyphenyl)methyl]anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
| Compound Name | 5-[3-chloro-5-[2-(3-hydroxyphenyl)acetyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;5-[3-chloro-5-[(3-hydroxyphenyl)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;5-[3-chloro-4-(3-hydroxyphenyl)sulfonyl-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[(3-hydroxyphenyl)methyl]anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide |
|---|---|
| PubChem CID | 158741451 |
| Molecular Formula | C164H151Cl4F9N42O21S |
| Molecular Weight | 3391.15 g/mol |
| Exact Mass | 3387.04 |
| IUPAC Name | 5-[3-chloro-5-[2-(3-hydroxyphenyl)acetyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;5-[3-chloro-5-[(3-hydroxyphenyl)methyl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;5-[3-chloro-4-(3-hydroxyphenyl)sulfonyl-5-methylanilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;5-[3-(3-chloro-5-methylphenoxy)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[(3-hydroxyphenyl)methyl]anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide |
| SMILES | Cc1cc(Cl)cc(Oc2cccc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1.Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(Cl)c1S(=O)(=O)c1cccc(O)c1.O=C(Cc1cccc(O)c1)c1cc(Cl)cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)c1.O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(Cc3cccc(O)c3)cc(C(F)(F)F)c2)cn1.O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(Cl)cc(Cc3cccc(O)c3)c2)cn1.O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(Cc3cccc(O)c3)c2)cn1 |
| InChI | InChI=1S/C28H25ClFN7O4.C28H25F4N7O3.C27H25ClFN7O5S.2C27H25ClFN7O3.C27H26FN7O3/c29-19-12-18(25(39)11-17-2-1-3-22(38)10-17)13-21(14-19)33-20-4-5-24(31-15-20)27(40)35-36-28-32-16-23(30)26(34-28)37-6-8-41-9-7-37;29-23-16-34-27(36-25(23)39-6-8-42-9-7-39)38-37-26(41)24-5-4-20(15-33-24)35-21-12-18(11-19(14-21)28(30,31)32)10-17-2-1-3-22(40)13-17;1-16-11-18(12-21(28)24(16)42(39,40)20-4-2-3-19(37)13-20)32-17-5-6-23(30-14-17)26(38)34-35-27-31-15-22(29)25(33-27)36-7-9-41-10-8-36;1-17-11-18(28)13-22(12-17)39-21-4-2-3-19(14-21)32-20-5-6-24(30-15-20)26(37)34-35-27-31-16-23(29)25(33-27)36-7-9-38-10-8-36;28-19-11-18(10-17-2-1-3-22(37)13-17)12-21(14-19)32-20-4-5-24(30-15-20)26(38)34-35-27-31-16-23(29)25(33-27)36-6-8-39-9-7-36;28-23-17-30-27(32-25(23)35-9-11-38-12-10-35)34-33-26(37)24-8-7-21(16-29-24)31-20-5-1-3-18(14-20)13-19-4-2-6-22(36)15-19/h1-5,10,12-16,33,38H,6-9,11H2,(H,35,40)(H,32,34,36);1-5,11-16,35,40H,6-10H2,(H,37,41)(H,34,36,38);2-6,11-15,32,37H,7-10H2,1H3,(H,34,38)(H,31,33,35);2-6,11-16,32H,7-10H2,1H3,(H,34,37)(H,31,33,35);1-5,11-16,32,37H,6-10H2,(H,34,38)(H,31,33,35);1-8,14-17,31,36H,9-13H2,(H,33,37)(H,30,32,34) |
| InChIKey | IMIRAAYZUDIBBW-UHFFFAOYSA-N |
| XLogP | 25.69 |
| TPSA | 787.39 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 57 |
| Rotatable Bonds | 49 |
| Heavy Atoms | 241 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3391.15 |
| LogP ≤ 5 | 25.69 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 57 |
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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