C130H121F8N39O13 — CID 157200092
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-(3-methyl-4-pyrimidin-4-ylanilino)pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-(3-methyl-4-pyrimidin-5-ylanilino)pyridine-2-carbohydrazide (PubChem CID 157200092) has the molecular formula C130H121F8N39O13 and a molecular weight of 2589.64 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-(3-methyl-4-pyrimidin-4-ylanilino)pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-(3-methyl-4-pyrimidin-5-ylanilino)pyridine-2-carbohydrazide.
| Compound Name | N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-(3-methyl-4-pyrimidin-4-ylanilino)pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-(3-methyl-4-pyrimidin-5-ylanilino)pyridine-2-carbohydrazide |
|---|---|
| PubChem CID | 157200092 |
| Molecular Formula | C130H121F8N39O13 |
| Molecular Weight | 2589.64 g/mol |
| Exact Mass | 2587.99 |
| IUPAC Name | N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-methylanilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-(3-methyl-4-pyrimidin-4-ylanilino)pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-(3-methyl-4-pyrimidin-5-ylanilino)pyridine-2-carbohydrazide |
| SMILES | Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cccc(O)c2)c1.Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1-c1ccncn1.Cc1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1-c1cncnc1.O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(-c3cccc(O)c3)cc(C(F)(F)F)c2)cn1.O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(-c3cccc(O)c3)c2)cn1 |
| InChI | InChI=1S/C27H23F4N7O3.C27H26FN7O3.C26H24FN7O3.2C25H24FN9O2/c28-22-15-33-26(35-24(22)38-6-8-41-9-7-38)37-36-25(40)23-5-4-19(14-32-23)34-20-11-17(10-18(13-20)27(29,30)31)16-2-1-3-21(39)12-16;1-17-11-19(18-3-2-4-22(36)14-18)13-21(12-17)31-20-5-6-24(29-15-20)26(37)33-34-27-30-16-23(28)25(32-27)35-7-9-38-10-8-35;27-22-16-29-26(31-24(22)34-9-11-37-12-10-34)33-32-25(36)23-8-7-20(15-28-23)30-19-5-1-3-17(13-19)18-4-2-6-21(35)14-18;1-16-10-18(2-4-20(16)17-11-27-15-28-12-17)31-19-3-5-22(29-13-19)24(36)33-34-25-30-14-21(26)23(32-25)35-6-8-37-9-7-35;1-16-12-17(2-4-19(16)21-6-7-27-15-30-21)31-18-3-5-22(28-13-18)24(36)33-34-25-29-14-20(26)23(32-25)35-8-10-37-11-9-35/h1-5,10-15,34,39H,6-9H2,(H,36,40)(H,33,35,37);2-6,11-16,31,36H,7-10H2,1H3,(H,33,37)(H,30,32,34);1-8,13-16,30,35H,9-12H2,(H,32,36)(H,29,31,33);2-5,10-15,31H,6-9H2,1H3,(H,33,36)(H,30,32,34);2-7,12-15,31H,8-11H2,1H3,(H,33,36)(H,29,32,34) |
| InChIKey | AQRVWESHJOPYHX-UHFFFAOYSA-N |
| XLogP | 18.71 |
| TPSA | 633.75 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 190 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2589.64 |
| LogP ≤ 5 | 18.71 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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