About 5-[[2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile
5-[[2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile (PubChem CID 58106220) has the molecular formula C22H28N10O2
and a molecular weight of 464.53 g/mol. Its IUPAC name is 5-[[2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile.
Molecular Properties
| Compound Name | 5-[[2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile |
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| PubChem CID | 58106220 |
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| Molecular Formula | C22H28N10O2 |
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| Molecular Weight | 464.53 g/mol |
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| Exact Mass | 464.24 |
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| IUPAC Name | 5-[[2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile |
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| SMILES | COCCCNc1cc(C)c(/N=N/c2c(C#N)cnn2-c2ncccn2)c(NCCCOC)n1 |
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| InChI | InChI=1S/C22H28N10O2/c1-16-13-18(24-9-5-11-33-2)29-20(25-10-6-12-34-3)19(16)30-31-21-17(14-23)15-28-32(21)22-26-7-4-8-27-22/h4,7-8,13,15H,5-6,9-12H2,1-3H3,(H2,24,25,29)/b31-30+ |
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| InChIKey | IKKSBRLKCBDRGX-NVQSTNCTSA-N |
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| XLogP | 3.55 |
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| TPSA | 147.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 464.53 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-[[2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile (CID 58106220) is 5-[[2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[[2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[[2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile is COCCCNc1cc(C)c(/N=N/c2c(C#N)cnn2-c2ncccn2)c(NCCCOC)n1.
What is the InChIKey of 5-[[2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile?
The InChIKey is IKKSBRLKCBDRGX-NVQSTNCTSA-N. The full InChI is InChI=1S/C22H28N10O2/c1-16-13-18(24-9-5-11-33-2)29-20(25-10-6-12-34-3)19(16)30-31-21-17(14-23)15-28-32(21)22-26-7-4-8-27-22/h4,7-8,13,15H,5-6,9-12H2,1-3H3,(H2,24,25,29)/b31-30+.
What are the key properties of 5-[[2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile?
5-[[2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile has a molecular weight of 464.53 g/mol, XLogP of 3.55, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 58106220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).