About 3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]-5-(3-hydroxyphenyl)phenol
3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]-5-(3-hydroxyphenyl)phenol (PubChem CID 58876870) has the molecular formula C30H31FN6O3
and a molecular weight of 542.62 g/mol. Its IUPAC name is 3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]-5-(3-hydroxyphenyl)phenol.
Molecular Properties
| Compound Name | 3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]-5-(3-hydroxyphenyl)phenol |
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| PubChem CID | 58876870 |
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| Molecular Formula | C30H31FN6O3 |
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| Molecular Weight | 542.62 g/mol |
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| Exact Mass | 542.24 |
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| IUPAC Name | 3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]-5-(3-hydroxyphenyl)phenol |
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| SMILES | CCCc1cc(Nc2cc(O)cc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1 |
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| InChI | InChI=1S/C30H31FN6O3/c1-2-4-20-13-24(34-25-14-23(16-27(39)17-25)21-5-3-6-26(38)15-21)8-7-22(20)18-33-36-30-32-19-28(31)29(35-30)37-9-11-40-12-10-37/h3,5-8,13-19,34,38-39H,2,4,9-12H2,1H3,(H,32,35,36)/b33-18+ |
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| InChIKey | DNMCAJHHMPFCRT-DPNNOFEESA-N |
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| XLogP | 5.67 |
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| TPSA | 115.13 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.62 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]-5-(3-hydroxyphenyl)phenol?
The IUPAC name of 3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]-5-(3-hydroxyphenyl)phenol (CID 58876870) is 3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]-5-(3-hydroxyphenyl)phenol.
What is the SMILES notation for 3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]-5-(3-hydroxyphenyl)phenol?
The canonical SMILES for 3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]-5-(3-hydroxyphenyl)phenol is CCCc1cc(Nc2cc(O)cc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]-5-(3-hydroxyphenyl)phenol?
The InChIKey is DNMCAJHHMPFCRT-DPNNOFEESA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-2-4-20-13-24(34-25-14-23(16-27(39)17-25)21-5-3-6-26(38)15-21)8-7-22(20)18-33-36-30-32-19-28(31)29(35-30)37-9-11-40-12-10-37/h3,5-8,13-19,34,38-39H,2,4,9-12H2,1H3,(H,32,35,36)/b33-18+.
What are the key properties of 3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]-5-(3-hydroxyphenyl)phenol?
3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]-5-(3-hydroxyphenyl)phenol has a molecular weight of 542.62 g/mol, XLogP of 5.67, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-propylanilino]-5-(3-hydroxyphenyl)phenol is sourced from PubChem (CID 58876870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).