About 2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide
2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide (PubChem CID 162484516) has the molecular formula C30H33N9O2
and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide.
Molecular Properties
| Compound Name | 2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide |
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| PubChem CID | 162484516 |
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| Molecular Formula | C30H33N9O2 |
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| Molecular Weight | 551.66 g/mol |
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| Exact Mass | 551.28 |
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| IUPAC Name | 2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide |
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| SMILES | COc1ncc(-c2cnc(C(C(=O)N(C)C)C3CCC(Cc4ncc(C#N)c(C5=NCC=C5C)n4)CC3)cn2)cn1 |
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| InChI | InChI=1S/C30H33N9O2/c1-18-9-10-32-27(18)28-21(12-31)13-35-25(38-28)11-19-5-7-20(8-6-19)26(29(40)39(2)3)24-17-33-23(16-34-24)22-14-36-30(41-4)37-15-22/h9,13-17,19-20,26H,5-8,10-11H2,1-4H3 |
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| InChIKey | CYLBYOLAWBOQBE-UHFFFAOYSA-N |
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| XLogP | 3.57 |
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| TPSA | 143.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.66 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide (CID 162484516) is 2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide is COc1ncc(-c2cnc(C(C(=O)N(C)C)C3CCC(Cc4ncc(C#N)c(C5=NCC=C5C)n4)CC3)cn2)cn1.
What is the InChIKey of 2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide?
The InChIKey is CYLBYOLAWBOQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O2/c1-18-9-10-32-27(18)28-21(12-31)13-35-25(38-28)11-19-5-7-20(8-6-19)26(29(40)39(2)3)24-17-33-23(16-34-24)22-14-36-30(41-4)37-15-22/h9,13-17,19-20,26H,5-8,10-11H2,1-4H3.
What are the key properties of 2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide?
2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide has a molecular weight of 551.66 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-cyano-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 162484516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).