About 4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one
4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one (PubChem CID 162484638) has the molecular formula C38H48N6O2
and a molecular weight of 620.84 g/mol. Its IUPAC name is 4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one.
Molecular Properties
| Compound Name | 4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one |
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| PubChem CID | 162484638 |
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| Molecular Formula | C38H48N6O2 |
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| Molecular Weight | 620.84 g/mol |
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| Exact Mass | 620.38 |
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| IUPAC Name | 4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one |
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| SMILES | CC1=CCN=C1c1nc(CC2CCC(C(C(=O)CCC3(C)CC3)c3cnc(-c4ccn(C)c(=O)c4)cn3)CC2)ncc1C(C)(C)C |
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| InChI | InChI=1S/C38H48N6O2/c1-24-12-17-39-35(24)36-28(37(2,3)4)21-42-32(43-36)19-25-7-9-26(10-8-25)34(31(45)11-14-38(5)15-16-38)30-23-40-29(22-41-30)27-13-18-44(6)33(46)20-27/h12-13,18,20-23,25-26,34H,7-11,14-17,19H2,1-6H3 |
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| InChIKey | LOFYLKAPFCYNEQ-UHFFFAOYSA-N |
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| XLogP | 6.96 |
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| TPSA | 102.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.84 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'} |
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Analyze 4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one?
The IUPAC name of 4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one (CID 162484638) is 4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one is CC1=CCN=C1c1nc(CC2CCC(C(C(=O)CCC3(C)CC3)c3cnc(-c4ccn(C)c(=O)c4)cn3)CC2)ncc1C(C)(C)C.
What is the InChIKey of 4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one?
The InChIKey is LOFYLKAPFCYNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O2/c1-24-12-17-39-35(24)36-28(37(2,3)4)21-42-32(43-36)19-25-7-9-26(10-8-25)34(31(45)11-14-38(5)15-16-38)30-23-40-29(22-41-30)27-13-18-44(6)33(46)20-27/h12-13,18,20-23,25-26,34H,7-11,14-17,19H2,1-6H3.
What are the key properties of 4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one?
4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one has a molecular weight of 620.84 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-(1-methylcyclopropyl)-2-oxobutyl]pyrazin-2-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 162484638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).