About N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-piperidin-1-ylpyrimidin-4-amine
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-piperidin-1-ylpyrimidin-4-amine (PubChem CID 21041371) has the molecular formula C29H32BrN7O6S
and a molecular weight of 686.59 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-piperidin-1-ylpyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-piperidin-1-ylpyrimidin-4-amine |
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| PubChem CID | 21041371 |
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| Molecular Formula | C29H32BrN7O6S |
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| Molecular Weight | 686.59 g/mol |
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| Exact Mass | 685.13 |
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| IUPAC Name | N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-piperidin-1-ylpyrimidin-4-amine |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(N2CCCCC2)nc1OCCOc1ncc(Br)cn1 |
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| InChI | InChI=1S/C29H32BrN7O6S/c1-40-23-12-6-7-13-24(23)43-25-26(36-44(38,39)33-18-21-10-4-2-5-11-21)34-28(37-14-8-3-9-15-37)35-27(25)41-16-17-42-29-31-19-22(30)20-32-29/h2,4-7,10-13,19-20,33H,3,8-9,14-18H2,1H3,(H,34,35,36) |
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| InChIKey | ANGLPYUHPWTYAI-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 149.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 686.59 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-piperidin-1-ylpyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-piperidin-1-ylpyrimidin-4-amine (CID 21041371) is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-piperidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-piperidin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-piperidin-1-ylpyrimidin-4-amine is COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(N2CCCCC2)nc1OCCOc1ncc(Br)cn1.
What is the InChIKey of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-piperidin-1-ylpyrimidin-4-amine?
The InChIKey is ANGLPYUHPWTYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN7O6S/c1-40-23-12-6-7-13-24(23)43-25-26(36-44(38,39)33-18-21-10-4-2-5-11-21)34-28(37-14-8-3-9-15-37)35-27(25)41-16-17-42-29-31-19-22(30)20-32-29/h2,4-7,10-13,19-20,33H,3,8-9,14-18H2,1H3,(H,34,35,36).
What are the key properties of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-piperidin-1-ylpyrimidin-4-amine?
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-piperidin-1-ylpyrimidin-4-amine has a molecular weight of 686.59 g/mol, XLogP of 4.72, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-piperidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 21041371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).