C152H168Cl4F15N45O16 — CID 158654805
3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide;3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 158654805) has the molecular formula C152H168Cl4F15N45O16 and a molecular weight of 3308.10 g/mol. Its IUPAC name is 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide;3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
| Compound Name | 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide;3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide |
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| PubChem CID | 158654805 |
| Molecular Formula | C152H168Cl4F15N45O16 |
| Molecular Weight | 3308.10 g/mol |
| Exact Mass | 3304.22 |
| IUPAC Name | 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide;3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide;3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide;3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzohydrazide;N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide;N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide |
| SMILES | CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C(=O)NNc4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ccc(C(=O)NNc4cc(N5CCN(CCO)CC5)c(F)cn4)c(O)c3Cl)cc2)CC1.CN1CCN(Cc2ccc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCN(CCO)CC5)n4)nc3)cc2)CC1.O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1cc(Nc2cccc(C(F)(F)F)c2)cc(Cl)c1O.O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)c(Cl)c1O.O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)cn1 |
| InChI | InChI=1S/C30H38ClFN8O3.C29H36ClFN8O3.C28H37FN10O2.2C22H19ClF4N6O3.C21H19F4N7O2/c1-37-8-10-39(11-9-37)20-21-2-4-22(5-3-21)34-25-7-6-23(29(42)28(25)31)30(43)36-35-27-18-26(24(32)19-33-27)40-14-12-38(13-15-40)16-17-41;1-36-6-8-38(9-7-36)19-20-2-4-21(5-3-20)22-16-23(26(41)24(30)17-22)28(42)34-35-29-32-18-25(31)27(33-29)39-12-10-37(11-13-39)14-15-40;1-36-8-10-38(11-9-36)20-21-2-4-22(5-3-21)32-23-6-7-25(30-18-23)27(41)34-35-28-31-19-24(29)26(33-28)39-14-12-37(13-15-39)16-17-40;23-16-10-14(29-13-3-1-2-12(8-13)22(25,26)27)9-15(18(16)34)20(35)31-32-21-28-11-17(24)19(30-21)33-4-6-36-7-5-33;23-17-16(29-13-3-1-2-12(10-13)22(25,26)27)5-4-14(18(17)34)20(35)31-32-21-28-11-15(24)19(30-21)33-6-8-36-9-7-33;22-16-12-27-20(29-18(16)32-6-8-34-9-7-32)31-30-19(33)17-5-4-15(11-26-17)28-14-3-1-2-13(10-14)21(23,24)25/h2-7,18-19,34,41-42H,8-17,20H2,1H3,(H,33,35)(H,36,43);2-5,16-18,40-41H,6-15,19H2,1H3,(H,34,42)(H,32,33,35);2-7,18-19,32,40H,8-17,20H2,1H3,(H,34,41)(H,31,33,35);1-3,8-11,29,34H,4-7H2,(H,31,35)(H,28,30,32);1-5,10-11,29,34H,6-9H2,(H,31,35)(H,28,30,32);1-5,10-12,28H,6-9H2,(H,30,33)(H,27,29,31) |
| InChIKey | IBZOCAONDXAPIR-UHFFFAOYSA-N |
| XLogP | 18.60 |
| TPSA | 692.40 Ų |
| H-Bond Donors | 24 |
| H-Bond Acceptors | 55 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 232 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3308.10 |
| LogP ≤ 5 | 18.60 |
| H-Bond Donors ≤ 5 | 24 |
| H-Bond Acceptors ≤ 10 | 55 |
| Structural Alerts | {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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