About 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-(ethylamino)-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile
5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-(ethylamino)-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile (PubChem CID 58106229) has the molecular formula C21H21N11S
and a molecular weight of 459.54 g/mol. Its IUPAC name is 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-(ethylamino)-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-(ethylamino)-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile |
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| PubChem CID | 58106229 |
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| Molecular Formula | C21H21N11S |
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| Molecular Weight | 459.54 g/mol |
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| Exact Mass | 459.17 |
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| IUPAC Name | 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-(ethylamino)-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile |
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| SMILES | CCNc1nc(N2CCSCC2)c(C#N)c(C)c1/N=N/c1c(C#N)cnn1-c1ncccn1 |
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| InChI | InChI=1S/C21H21N11S/c1-3-24-18-17(14(2)16(12-23)20(28-18)31-7-9-33-10-8-31)29-30-19-15(11-22)13-27-32(19)21-25-5-4-6-26-21/h4-6,13H,3,7-10H2,1-2H3,(H,24,28)/b30-29+ |
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| InChIKey | RNMXAHBIHOIIPL-QVIHXGFCSA-N |
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| XLogP | 3.51 |
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| TPSA | 144.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 459.54 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-(ethylamino)-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile?
The IUPAC name of 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-(ethylamino)-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile (CID 58106229) is 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-(ethylamino)-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-(ethylamino)-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-(ethylamino)-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile is CCNc1nc(N2CCSCC2)c(C#N)c(C)c1/N=N/c1c(C#N)cnn1-c1ncccn1.
What is the InChIKey of 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-(ethylamino)-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile?
The InChIKey is RNMXAHBIHOIIPL-QVIHXGFCSA-N. The full InChI is InChI=1S/C21H21N11S/c1-3-24-18-17(14(2)16(12-23)20(28-18)31-7-9-33-10-8-31)29-30-19-15(11-22)13-27-32(19)21-25-5-4-6-26-21/h4-6,13H,3,7-10H2,1-2H3,(H,24,28)/b30-29+.
What are the key properties of 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-(ethylamino)-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile?
5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-(ethylamino)-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile has a molecular weight of 459.54 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-(ethylamino)-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 58106229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).