About 4-(4-methyl-2H-pyrrol-5-yl)-2-[[4-(2-oxo-4-phenyl-1-pyridin-2-ylbutyl)cyclohexyl]methyl]pyrimidine-5-carbonitrile
4-(4-methyl-2H-pyrrol-5-yl)-2-[[4-(2-oxo-4-phenyl-1-pyridin-2-ylbutyl)cyclohexyl]methyl]pyrimidine-5-carbonitrile (PubChem CID 162484554) has the molecular formula C32H33N5O
and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-(4-methyl-2H-pyrrol-5-yl)-2-[[4-(2-oxo-4-phenyl-1-pyridin-2-ylbutyl)cyclohexyl]methyl]pyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 4-(4-methyl-2H-pyrrol-5-yl)-2-[[4-(2-oxo-4-phenyl-1-pyridin-2-ylbutyl)cyclohexyl]methyl]pyrimidine-5-carbonitrile |
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| PubChem CID | 162484554 |
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| Molecular Formula | C32H33N5O |
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| Molecular Weight | 503.65 g/mol |
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| Exact Mass | 503.27 |
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| IUPAC Name | 4-(4-methyl-2H-pyrrol-5-yl)-2-[[4-(2-oxo-4-phenyl-1-pyridin-2-ylbutyl)cyclohexyl]methyl]pyrimidine-5-carbonitrile |
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| SMILES | CC1=CCN=C1c1nc(CC2CCC(C(C(=O)CCc3ccccc3)c3ccccn3)CC2)ncc1C#N |
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| InChI | InChI=1S/C32H33N5O/c1-22-16-18-35-31(22)32-26(20-33)21-36-29(37-32)19-24-10-13-25(14-11-24)30(27-9-5-6-17-34-27)28(38)15-12-23-7-3-2-4-8-23/h2-9,16-17,21,24-25,30H,10-15,18-19H2,1H3 |
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| InChIKey | QRQPAGQIDMPIHD-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 91.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.65 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-(4-methyl-2H-pyrrol-5-yl)-2-[[4-(2-oxo-4-phenyl-1-pyridin-2-ylbutyl)cyclohexyl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methyl-2H-pyrrol-5-yl)-2-[[4-(2-oxo-4-phenyl-1-pyridin-2-ylbutyl)cyclohexyl]methyl]pyrimidine-5-carbonitrile (CID 162484554) is 4-(4-methyl-2H-pyrrol-5-yl)-2-[[4-(2-oxo-4-phenyl-1-pyridin-2-ylbutyl)cyclohexyl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methyl-2H-pyrrol-5-yl)-2-[[4-(2-oxo-4-phenyl-1-pyridin-2-ylbutyl)cyclohexyl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methyl-2H-pyrrol-5-yl)-2-[[4-(2-oxo-4-phenyl-1-pyridin-2-ylbutyl)cyclohexyl]methyl]pyrimidine-5-carbonitrile is CC1=CCN=C1c1nc(CC2CCC(C(C(=O)CCc3ccccc3)c3ccccn3)CC2)ncc1C#N.
What is the InChIKey of 4-(4-methyl-2H-pyrrol-5-yl)-2-[[4-(2-oxo-4-phenyl-1-pyridin-2-ylbutyl)cyclohexyl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is QRQPAGQIDMPIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O/c1-22-16-18-35-31(22)32-26(20-33)21-36-29(37-32)19-24-10-13-25(14-11-24)30(27-9-5-6-17-34-27)28(38)15-12-23-7-3-2-4-8-23/h2-9,16-17,21,24-25,30H,10-15,18-19H2,1H3.
What are the key properties of 4-(4-methyl-2H-pyrrol-5-yl)-2-[[4-(2-oxo-4-phenyl-1-pyridin-2-ylbutyl)cyclohexyl]methyl]pyrimidine-5-carbonitrile?
4-(4-methyl-2H-pyrrol-5-yl)-2-[[4-(2-oxo-4-phenyl-1-pyridin-2-ylbutyl)cyclohexyl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 503.65 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2H-pyrrol-5-yl)-2-[[4-(2-oxo-4-phenyl-1-pyridin-2-ylbutyl)cyclohexyl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 162484554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).