About 5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 58876943) has the molecular formula C25H23ClFN9O2
and a molecular weight of 535.97 g/mol. Its IUPAC name is 5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
Molecular Properties
| Compound Name | 5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide |
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| PubChem CID | 58876943 |
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| Molecular Formula | C25H23ClFN9O2 |
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| Molecular Weight | 535.97 g/mol |
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| Exact Mass | 535.16 |
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| IUPAC Name | 5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide |
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| SMILES | Cc1ccnnc1-c1cc(Cl)cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)c1 |
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| InChI | InChI=1S/C25H23ClFN9O2/c1-15-4-5-30-33-22(15)16-10-17(26)12-19(11-16)31-18-2-3-21(28-13-18)24(37)34-35-25-29-14-20(27)23(32-25)36-6-8-38-9-7-36/h2-5,10-14,31H,6-9H2,1H3,(H,34,37)(H,29,32,35) |
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| InChIKey | BBUILLNQICZVCS-UHFFFAOYSA-N |
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| XLogP | 3.77 |
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| TPSA | 130.08 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.97 |
| LogP ≤ 5 | 3.77 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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-5-(4-methylpyridazin-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 58876943) is 5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is Cc1ccnnc1-c1cc(Cl)cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)c1.
What is the InChIKey of 5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is BBUILLNQICZVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN9O2/c1-15-4-5-30-33-22(15)16-10-17(26)12-19(11-16)31-18-2-3-21(28-13-18)24(37)34-35-25-29-14-20(27)23(32-25)36-6-8-38-9-7-36/h2-5,10-14,31H,6-9H2,1H3,(H,34,37)(H,29,32,35).
What are the key properties of 5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 535.97 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(4-methylpyridazin-3-yl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 58876943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).