About N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide
N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide (PubChem CID 71225425) has the molecular formula C29H28N6O3S
and a molecular weight of 540.65 g/mol. Its IUPAC name is N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide.
Molecular Properties
| Compound Name | N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide |
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| PubChem CID | 71225425 |
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| Molecular Formula | C29H28N6O3S |
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| Molecular Weight | 540.65 g/mol |
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| Exact Mass | 540.19 |
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| IUPAC Name | N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide |
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| SMILES | CCc1ncnc(-c2ccnc(C)c2)c1C#Cc1cncc(N(C)S(=O)(=O)c2ccc(CNC(C)=O)cc2)c1 |
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| InChI | InChI=1S/C29H28N6O3S/c1-5-28-27(29(34-19-33-28)24-12-13-31-20(2)14-24)11-8-23-15-25(18-30-16-23)35(4)39(37,38)26-9-6-22(7-10-26)17-32-21(3)36/h6-7,9-10,12-16,18-19H,5,17H2,1-4H3,(H,32,36) |
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| InChIKey | DMPZMRYLVNBGJG-UHFFFAOYSA-N |
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| XLogP | 3.67 |
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| TPSA | 118.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.65 |
| LogP ≤ 5 | 3.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide (CID 71225425) is N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide is CCc1ncnc(-c2ccnc(C)c2)c1C#Cc1cncc(N(C)S(=O)(=O)c2ccc(CNC(C)=O)cc2)c1.
What is the InChIKey of N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide?
The InChIKey is DMPZMRYLVNBGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3S/c1-5-28-27(29(34-19-33-28)24-12-13-31-20(2)14-24)11-8-23-15-25(18-30-16-23)35(4)39(37,38)26-9-6-22(7-10-26)17-32-21(3)36/h6-7,9-10,12-16,18-19H,5,17H2,1-4H3,(H,32,36).
What are the key properties of N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide?
N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide has a molecular weight of 540.65 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide is sourced from PubChem (CID 71225425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).