About 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide
4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide (PubChem CID 58877004) has the molecular formula C31H32ClFN6O3
and a molecular weight of 591.09 g/mol. Its IUPAC name is 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide.
Molecular Properties
| Compound Name | 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide |
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| PubChem CID | 58877004 |
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| Molecular Formula | C31H32ClFN6O3 |
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| Molecular Weight | 591.09 g/mol |
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| Exact Mass | 590.22 |
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| IUPAC Name | 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide |
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| SMILES | CC(C)Cc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1 |
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| InChI | InChI=1S/C31H32ClFN6O3/c1-19(2)12-22-15-24(35-25-14-21(13-23(32)17-25)20-4-3-5-26(40)16-20)6-7-27(22)30(41)37-38-31-34-18-28(33)29(36-31)39-8-10-42-11-9-39/h3-7,13-19,35,40H,8-12H2,1-2H3,(H,37,41)(H,34,36,38) |
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| InChIKey | YBIIQGWMZNIFMS-UHFFFAOYSA-N |
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| XLogP | 6.18 |
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| TPSA | 111.64 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.09 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide?
The IUPAC name of 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide (CID 58877004) is 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide.
What is the SMILES notation for 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide?
The canonical SMILES for 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide is CC(C)Cc1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C(=O)NNc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide?
The InChIKey is YBIIQGWMZNIFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN6O3/c1-19(2)12-22-15-24(35-25-14-21(13-23(32)17-25)20-4-3-5-26(40)16-20)6-7-27(22)30(41)37-38-31-34-18-28(33)29(36-31)39-8-10-42-11-9-39/h3-7,13-19,35,40H,8-12H2,1-2H3,(H,37,41)(H,34,36,38).
What are the key properties of 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide?
4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide has a molecular weight of 591.09 g/mol, XLogP of 6.18, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-(2-methylpropyl)benzohydrazide is sourced from PubChem (CID 58877004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).