About 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile
5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile (PubChem CID 175176125) has the molecular formula C27H27N7O3S
and a molecular weight of 529.63 g/mol. Its IUPAC name is 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile.
Molecular Properties
| Compound Name | 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile |
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| PubChem CID | 175176125 |
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| Molecular Formula | C27H27N7O3S |
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| Molecular Weight | 529.63 g/mol |
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| Exact Mass | 529.19 |
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| IUPAC Name | 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile |
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| SMILES | Cc1cc(C=CC#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(C#N)c2)n1 |
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| InChI | InChI=1S/C27H27N7O3S/c1-19-15-21(5-4-9-28)16-20(2)26(19)37-25-8-10-30-27(32-25)31-23-6-7-24(22(17-23)18-29)33-11-13-34(14-12-33)38(3,35)36/h4-8,10,15-17H,11-14H2,1-3H3,(H,30,31,32) |
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| InChIKey | MMKBLGUSICHJOZ-UHFFFAOYSA-N |
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| XLogP | 4.12 |
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| TPSA | 135.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.63 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile?
The IUPAC name of 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile (CID 175176125) is 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile is Cc1cc(C=CC#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(C#N)c2)n1.
What is the InChIKey of 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile?
The InChIKey is MMKBLGUSICHJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3S/c1-19-15-21(5-4-9-28)16-20(2)26(19)37-25-8-10-30-27(32-25)31-23-6-7-24(22(17-23)18-29)33-11-13-34(14-12-33)38(3,35)36/h4-8,10,15-17H,11-14H2,1-3H3,(H,30,31,32).
What are the key properties of 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile?
5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile has a molecular weight of 529.63 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 175176125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).