About 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 58877021) has the molecular formula C25H23ClFN9O2
and a molecular weight of 535.97 g/mol. Its IUPAC name is 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
Molecular Properties
| Compound Name | 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide |
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| PubChem CID | 58877021 |
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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-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide |
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| SMILES | Cc1cc(-c2ncccn2)cc(Cl)c1Nc1ccc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)nc1 |
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| InChI | InChI=1S/C25H23ClFN9O2/c1-15-11-16(22-28-5-2-6-29-22)12-18(26)21(15)32-17-3-4-20(30-13-17)24(37)34-35-25-31-14-19(27)23(33-25)36-7-9-38-10-8-36/h2-6,11-14,32H,7-10H2,1H3,(H,34,37)(H,31,33,35) |
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| InChIKey | QEVQUYNMYSMKEM-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-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 58877021) is 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is Cc1cc(-c2ncccn2)cc(Cl)c1Nc1ccc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)nc1.
What is the InChIKey of 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is QEVQUYNMYSMKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN9O2/c1-15-11-16(22-28-5-2-6-29-22)12-18(26)21(15)32-17-3-4-20(30-13-17)24(37)34-35-25-31-14-19(27)23(33-25)36-7-9-38-10-8-36/h2-6,11-14,32H,7-10H2,1H3,(H,34,37)(H,31,33,35).
What are the key properties of 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-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-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 58877021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).