About 6-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]-2-methylpyridine-3-carbonitrile
6-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]-2-methylpyridine-3-carbonitrile (PubChem CID 121439596) has the molecular formula C26H21N7
and a molecular weight of 431.50 g/mol. Its IUPAC name is 6-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]-2-methylpyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 6-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]-2-methylpyridine-3-carbonitrile |
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| PubChem CID | 121439596 |
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| Molecular Formula | C26H21N7 |
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| Molecular Weight | 431.50 g/mol |
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| Exact Mass | 431.19 |
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| IUPAC Name | 6-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]-2-methylpyridine-3-carbonitrile |
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| SMILES | Cc1cc(/C=C/C#N)cc(C)c1-c1cccc2c(N)nc(Nc3ccc(C#N)c(C)n3)nc12 |
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| InChI | InChI=1S/C26H21N7/c1-15-12-18(6-5-11-27)13-16(2)23(15)20-7-4-8-21-24(20)32-26(33-25(21)29)31-22-10-9-19(14-28)17(3)30-22/h4-10,12-13H,1-3H3,(H3,29,30,31,32,33)/b6-5+ |
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| InChIKey | JLTTXUMRJQHGNA-AATRIKPKSA-N |
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| XLogP | 5.35 |
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| TPSA | 124.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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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 | 431.50 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]-2-methylpyridine-3-carbonitrile (CID 121439596) is 6-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]-2-methylpyridine-3-carbonitrile is Cc1cc(/C=C/C#N)cc(C)c1-c1cccc2c(N)nc(Nc3ccc(C#N)c(C)n3)nc12.
What is the InChIKey of 6-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]-2-methylpyridine-3-carbonitrile?
The InChIKey is JLTTXUMRJQHGNA-AATRIKPKSA-N. The full InChI is InChI=1S/C26H21N7/c1-15-12-18(6-5-11-27)13-16(2)23(15)20-7-4-8-21-24(20)32-26(33-25(21)29)31-22-10-9-19(14-28)17(3)30-22/h4-10,12-13H,1-3H3,(H3,29,30,31,32,33)/b6-5+.
What are the key properties of 6-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]-2-methylpyridine-3-carbonitrile?
6-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]-2-methylpyridine-3-carbonitrile has a molecular weight of 431.50 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 121439596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).