About 3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol
3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol (PubChem CID 58876791) has the molecular formula C29H28ClFN6O2
and a molecular weight of 547.03 g/mol. Its IUPAC name is 3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol.
Molecular Properties
| Compound Name | 3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol |
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| PubChem CID | 58876791 |
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| Molecular Formula | C29H28ClFN6O2 |
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| Molecular Weight | 547.03 g/mol |
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| Exact Mass | 546.19 |
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| IUPAC Name | 3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol |
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| SMILES | CCc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1 |
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| InChI | InChI=1S/C29H28ClFN6O2/c1-2-19-13-24(34-25-14-22(12-23(30)16-25)20-4-3-5-26(38)15-20)7-6-21(19)17-33-36-29-32-18-27(31)28(35-29)37-8-10-39-11-9-37/h3-7,12-18,34,38H,2,8-11H2,1H3,(H,32,35,36)/b33-17+ |
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| InChIKey | HEVRFESAALDGPO-ATZGPIRCSA-N |
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| XLogP | 6.23 |
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| TPSA | 94.90 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.03 |
| LogP ≤ 5 | 6.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol?
The IUPAC name of 3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol (CID 58876791) is 3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol.
What is the SMILES notation for 3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol?
The canonical SMILES for 3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol is CCc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol?
The InChIKey is HEVRFESAALDGPO-ATZGPIRCSA-N. The full InChI is InChI=1S/C29H28ClFN6O2/c1-2-19-13-24(34-25-14-22(12-23(30)16-25)20-4-3-5-26(38)15-20)7-6-21(19)17-33-36-29-32-18-27(31)28(35-29)37-8-10-39-11-9-37/h3-7,12-18,34,38H,2,8-11H2,1H3,(H,32,35,36)/b33-17+.
What are the key properties of 3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol?
3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol has a molecular weight of 547.03 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]phenyl]phenol is sourced from PubChem (CID 58876791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).