About 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (PubChem CID 58876768) has the molecular formula C24H21ClFN9O2
and a molecular weight of 521.94 g/mol. Its IUPAC name is 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
Molecular Properties
| Compound Name | 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide |
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| PubChem CID | 58876768 |
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| Molecular Formula | C24H21ClFN9O2 |
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| Molecular Weight | 521.94 g/mol |
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| Exact Mass | 521.15 |
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| IUPAC Name | 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide |
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| SMILES | O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(Cl)cc(-c3ccncn3)c2)cn1 |
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| InChI | InChI=1S/C24H21ClFN9O2/c25-16-9-15(20-3-4-27-14-30-20)10-18(11-16)31-17-1-2-21(28-12-17)23(36)33-34-24-29-13-19(26)22(32-24)35-5-7-37-8-6-35/h1-4,9-14,31H,5-8H2,(H,33,36)(H,29,32,34) |
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| InChIKey | WGMDUUZMBDGYMH-UHFFFAOYSA-N |
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| XLogP | 3.46 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.94 |
| LogP ≤ 5 | 3.46 |
| 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-pyrimidin-4-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The IUPAC name of 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide (CID 58876768) is 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide.
What is the SMILES notation for 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The canonical SMILES for 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(Cl)cc(-c3ccncn3)c2)cn1.
What is the InChIKey of 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
The InChIKey is WGMDUUZMBDGYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN9O2/c25-16-9-15(20-3-4-27-14-30-20)10-18(11-16)31-17-1-2-21(28-12-17)23(36)33-34-24-29-13-19(26)22(32-24)35-5-7-37-8-6-35/h1-4,9-14,31H,5-8H2,(H,33,36)(H,29,32,34).
What are the key properties of 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide?
5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide has a molecular weight of 521.94 g/mol, XLogP of 3.46, 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-pyrimidin-4-ylanilino)-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 58876768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).