About N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine
N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine (PubChem CID 58688010) has the molecular formula C30H29N7O6S2
and a molecular weight of 647.74 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine |
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| PubChem CID | 58688010 |
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| Molecular Formula | C30H29N7O6S2 |
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| Molecular Weight | 647.74 g/mol |
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| Exact Mass | 647.16 |
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| IUPAC Name | N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(-c2ccncc2)nc1OCCOc1ncc(SC)cn1 |
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| InChI | InChI=1S/C30H29N7O6S2/c1-40-24-10-6-7-11-25(24)43-26-28(37-45(38,39)34-18-21-8-4-3-5-9-21)35-27(22-12-14-31-15-13-22)36-29(26)41-16-17-42-30-32-19-23(44-2)20-33-30/h3-15,19-20,34H,16-18H2,1-2H3,(H,35,36,37) |
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| InChIKey | FMGWANQNJWLRLD-UHFFFAOYSA-N |
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| XLogP | 4.76 |
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| TPSA | 159.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 647.74 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
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-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine (CID 58688010) is N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine is COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(-c2ccncc2)nc1OCCOc1ncc(SC)cn1.
What is the InChIKey of N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is FMGWANQNJWLRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O6S2/c1-40-24-10-6-7-11-25(24)43-26-28(37-45(38,39)34-18-21-8-4-3-5-9-21)35-27(22-12-14-31-15-13-22)36-29(26)41-16-17-42-30-32-19-23(44-2)20-33-30/h3-15,19-20,34H,16-18H2,1-2H3,(H,35,36,37).
What are the key properties of N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine?
N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 647.74 g/mol, XLogP of 4.76, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 58688010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).