About 3-chloro-5-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
3-chloro-5-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 58877329) has the molecular formula C26H23ClFN7O2
and a molecular weight of 519.97 g/mol. Its IUPAC name is 3-chloro-5-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.
Molecular Properties
| Compound Name | 3-chloro-5-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol |
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| PubChem CID | 58877329 |
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| Molecular Formula | C26H23ClFN7O2 |
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| Molecular Weight | 519.97 g/mol |
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| Exact Mass | 519.16 |
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| IUPAC Name | 3-chloro-5-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol |
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| SMILES | Oc1cc(Cl)cc(-c2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1 |
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| InChI | InChI=1S/C26H23ClFN7O2/c27-19-10-18(12-23(36)13-19)17-2-1-3-20(11-17)32-22-5-4-21(29-14-22)15-31-34-26-30-16-24(28)25(33-26)35-6-8-37-9-7-35/h1-5,10-16,32,36H,6-9H2,(H,30,33,34)/b31-15+ |
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| InChIKey | SFIUVPLBJUJCIE-IBBHUPRXSA-N |
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| XLogP | 5.06 |
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| TPSA | 107.79 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.97 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 3 |
| 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-chloro-5-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The IUPAC name of 3-chloro-5-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 58877329) is 3-chloro-5-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol.
What is the SMILES notation for 3-chloro-5-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The canonical SMILES for 3-chloro-5-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is Oc1cc(Cl)cc(-c2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1.
What is the InChIKey of 3-chloro-5-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
The InChIKey is SFIUVPLBJUJCIE-IBBHUPRXSA-N. The full InChI is InChI=1S/C26H23ClFN7O2/c27-19-10-18(12-23(36)13-19)17-2-1-3-20(11-17)32-22-5-4-21(29-14-22)15-31-34-26-30-16-24(28)25(33-26)35-6-8-37-9-7-35/h1-5,10-16,32,36H,6-9H2,(H,30,33,34)/b31-15+.
What are the key properties of 3-chloro-5-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol?
3-chloro-5-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 519.97 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 58877329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).