About 5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide
5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide (PubChem CID 58876818) has the molecular formula C27H25ClFN7O3
and a molecular weight of 549.99 g/mol. Its IUPAC name is 5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide.
Molecular Properties
| Compound Name | 5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide |
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| PubChem CID | 58876818 |
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| Molecular Formula | C27H25ClFN7O3 |
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| Molecular Weight | 549.99 g/mol |
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| Exact Mass | 549.17 |
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| IUPAC Name | 5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide |
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| SMILES | Cc1cc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ncc1Nc1ccc(-c2cccc(O)c2)c(Cl)c1 |
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| InChI | InChI=1S/C27H25ClFN7O3/c1-16-11-23(26(38)34-35-27-31-14-22(29)25(33-27)36-7-9-39-10-8-36)30-15-24(16)32-18-5-6-20(21(28)13-18)17-3-2-4-19(37)12-17/h2-6,11-15,32,37H,7-10H2,1H3,(H,34,38)(H,31,33,35) |
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| InChIKey | MQIYMRMEGGFTPB-UHFFFAOYSA-N |
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| XLogP | 4.68 |
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| TPSA | 124.53 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.99 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
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 5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide?
The IUPAC name of 5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide (CID 58876818) is 5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide.
What is the SMILES notation for 5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide?
The canonical SMILES for 5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide is Cc1cc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ncc1Nc1ccc(-c2cccc(O)c2)c(Cl)c1.
What is the InChIKey of 5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide?
The InChIKey is MQIYMRMEGGFTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN7O3/c1-16-11-23(26(38)34-35-27-31-14-22(29)25(33-27)36-7-9-39-10-8-36)30-15-24(16)32-18-5-6-20(21(28)13-18)17-3-2-4-19(37)12-17/h2-6,11-15,32,37H,7-10H2,1H3,(H,34,38)(H,31,33,35).
What are the key properties of 5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide?
5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide has a molecular weight of 549.99 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(3-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridine-2-carbohydrazide is sourced from PubChem (CID 58876818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).