About 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methylpyridine-2-carbohydrazide
5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methylpyridine-2-carbohydrazide (PubChem CID 71196858) has the molecular formula C26H25ClFN9O2
and a molecular weight of 550.00 g/mol. Its IUPAC name is 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methylpyridine-2-carbohydrazide.
Molecular Properties
| Compound Name | 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methylpyridine-2-carbohydrazide |
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| PubChem CID | 71196858 |
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| Molecular Formula | C26H25ClFN9O2 |
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| Molecular Weight | 550.00 g/mol |
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| Exact Mass | 549.18 |
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| IUPAC Name | 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methylpyridine-2-carbohydrazide |
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| SMILES | Cc1cc(-c2ncccn2)cc(Cl)c1Nc1ccc(C(=O)NN(C)c2ncc(F)c(N3CCOCC3)n2)nc1 |
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| InChI | InChI=1S/C26H25ClFN9O2/c1-16-12-17(23-29-6-3-7-30-23)13-19(27)22(16)33-18-4-5-21(31-14-18)25(38)35-36(2)26-32-15-20(28)24(34-26)37-8-10-39-11-9-37/h3-7,12-15,33H,8-11H2,1-2H3,(H,35,38) |
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| InChIKey | HVISJISBBFQJJW-UHFFFAOYSA-N |
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| XLogP | 3.79 |
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| TPSA | 121.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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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 | 550.00 |
| LogP ≤ 5 | 3.79 |
| H-Bond Donors ≤ 5 | 2 |
| 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)-N'-methylpyridine-2-carbohydrazide?
The IUPAC name of 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methylpyridine-2-carbohydrazide (CID 71196858) is 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methylpyridine-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)-N'-methylpyridine-2-carbohydrazide?
The canonical SMILES for 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methylpyridine-2-carbohydrazide is Cc1cc(-c2ncccn2)cc(Cl)c1Nc1ccc(C(=O)NN(C)c2ncc(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)-N'-methylpyridine-2-carbohydrazide?
The InChIKey is HVISJISBBFQJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN9O2/c1-16-12-17(23-29-6-3-7-30-23)13-19(27)22(16)33-18-4-5-21(31-14-18)25(38)35-36(2)26-32-15-20(28)24(34-26)37-8-10-39-11-9-37/h3-7,12-15,33H,8-11H2,1-2H3,(H,35,38).
What are the key properties of 5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methylpyridine-2-carbohydrazide?
5-(2-chloro-6-methyl-4-pyrimidin-2-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methylpyridine-2-carbohydrazide has a molecular weight of 550.00 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 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)-N'-methylpyridine-2-carbohydrazide is sourced from PubChem (CID 71196858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).