About 3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol
3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol (PubChem CID 58876981) has the molecular formula C26H24FN7O3
and a molecular weight of 501.52 g/mol. Its IUPAC name is 3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol.
Molecular Properties
| Compound Name | 3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol |
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| PubChem CID | 58876981 |
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| Molecular Formula | C26H24FN7O3 |
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| Molecular Weight | 501.52 g/mol |
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| Exact Mass | 501.19 |
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| IUPAC Name | 3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol |
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| SMILES | Oc1cccc(-c2cc(O)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1 |
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| InChI | InChI=1S/C26H24FN7O3/c27-24-16-29-26(32-25(24)34-6-8-37-9-7-34)33-30-15-19-4-5-20(14-28-19)31-21-10-18(12-23(36)13-21)17-2-1-3-22(35)11-17/h1-5,10-16,31,35-36H,6-9H2,(H,29,32,33)/b30-15+ |
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| InChIKey | MNJAQJYUMWXOHB-FJEPWZHXSA-N |
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| XLogP | 4.12 |
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| TPSA | 128.02 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.52 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
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-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol?
The IUPAC name of 3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol (CID 58876981) is 3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol.
What is the SMILES notation for 3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol?
The canonical SMILES for 3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol is Oc1cccc(-c2cc(O)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1.
What is the InChIKey of 3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol?
The InChIKey is MNJAQJYUMWXOHB-FJEPWZHXSA-N. The full InChI is InChI=1S/C26H24FN7O3/c27-24-16-29-26(32-25(24)34-6-8-37-9-7-34)33-30-15-19-4-5-20(14-28-19)31-21-10-18(12-23(36)13-21)17-2-1-3-22(35)11-17/h1-5,10-16,31,35-36H,6-9H2,(H,29,32,33)/b30-15+.
What are the key properties of 3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol?
3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol has a molecular weight of 501.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(3-hydroxyphenyl)phenol is sourced from PubChem (CID 58876981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).