About N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine
N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine (PubChem CID 155563100) has the molecular formula C29H26ClN7O5S
and a molecular weight of 620.09 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine |
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| PubChem CID | 155563100 |
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| Molecular Formula | C29H26ClN7O5S |
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| Molecular Weight | 620.09 g/mol |
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| Exact Mass | 619.14 |
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| IUPAC Name | N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine |
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| SMILES | COc1cnc(OCCOc2nc(-c3ccncc3)nc(NS(=O)(=O)NCc3ccccc3)c2-c2ccc(Cl)cc2)nc1 |
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| InChI | InChI=1S/C29H26ClN7O5S/c1-40-24-18-32-29(33-19-24)42-16-15-41-28-25(21-7-9-23(30)10-8-21)27(35-26(36-28)22-11-13-31-14-12-22)37-43(38,39)34-17-20-5-3-2-4-6-20/h2-14,18-19,34H,15-17H2,1H3,(H,35,36,37) |
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| InChIKey | AQDCZLZCKZWUCZ-UHFFFAOYSA-N |
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| XLogP | 4.56 |
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| TPSA | 150.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 620.09 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine (CID 155563100) is N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine is COc1cnc(OCCOc2nc(-c3ccncc3)nc(NS(=O)(=O)NCc3ccccc3)c2-c2ccc(Cl)cc2)nc1.
What is the InChIKey of N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is AQDCZLZCKZWUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O5S/c1-40-24-18-32-29(33-19-24)42-16-15-41-28-25(21-7-9-23(30)10-8-21)27(35-26(36-28)22-11-13-31-14-12-22)37-43(38,39)34-17-20-5-3-2-4-6-20/h2-14,18-19,34H,15-17H2,1H3,(H,35,36,37).
What are the key properties of N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine?
N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 620.09 g/mol, XLogP of 4.56, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 155563100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).