About 6-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile
6-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile (PubChem CID 58106127) has the molecular formula C25H21N11S
and a molecular weight of 507.59 g/mol. Its IUPAC name is 6-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 6-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile |
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| PubChem CID | 58106127 |
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| Molecular Formula | C25H21N11S |
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| Molecular Weight | 507.59 g/mol |
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| Exact Mass | 507.17 |
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| IUPAC Name | 6-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile |
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| SMILES | Cc1c(C#N)c(N2CCSCC2)nc(Nc2ccccc2)c1/N=N/c1c(C#N)cnn1-c1ncccn1 |
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| InChI | InChI=1S/C25H21N11S/c1-17-20(15-27)24(35-10-12-37-13-11-35)32-22(31-19-6-3-2-4-7-19)21(17)33-34-23-18(14-26)16-30-36(23)25-28-8-5-9-29-25/h2-9,16H,10-13H2,1H3,(H,31,32)/b34-33+ |
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| InChIKey | ANTSJTBIBDAKHF-JEIPZWNWSA-N |
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| XLogP | 4.82 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.59 |
| LogP ≤ 5 | 4.82 |
| 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 6-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile?
The IUPAC name of 6-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile (CID 58106127) is 6-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile.
What is the SMILES notation for 6-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile?
The canonical SMILES for 6-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile is Cc1c(C#N)c(N2CCSCC2)nc(Nc2ccccc2)c1/N=N/c1c(C#N)cnn1-c1ncccn1.
What is the InChIKey of 6-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile?
The InChIKey is ANTSJTBIBDAKHF-JEIPZWNWSA-N. The full InChI is InChI=1S/C25H21N11S/c1-17-20(15-27)24(35-10-12-37-13-11-35)32-22(31-19-6-3-2-4-7-19)21(17)33-34-23-18(14-26)16-30-36(23)25-28-8-5-9-29-25/h2-9,16H,10-13H2,1H3,(H,31,32)/b34-33+.
What are the key properties of 6-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile?
6-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile has a molecular weight of 507.59 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-2-thiomorpholin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 58106127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).