About N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine (PubChem CID 71462247) has the molecular formula C28H25BrN8O6S
and a molecular weight of 681.53 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine |
|---|
| PubChem CID | 71462247 |
|---|
| Molecular Formula | C28H25BrN8O6S |
|---|
| Molecular Weight | 681.53 g/mol |
|---|
| Exact Mass | 680.08 |
|---|
| IUPAC Name | N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine |
|---|
| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(-c2cnccn2)nc1OCCOc1ncc(Br)cn1 |
|---|
| InChI | InChI=1S/C28H25BrN8O6S/c1-40-22-9-5-6-10-23(22)43-24-26(37-44(38,39)34-15-19-7-3-2-4-8-19)35-25(21-18-30-11-12-31-21)36-27(24)41-13-14-42-28-32-16-20(29)17-33-28/h2-12,16-18,34H,13-15H2,1H3,(H,35,36,37) |
|---|
| InChIKey | QYVHDIUYFHTCJX-UHFFFAOYSA-N |
|---|
| XLogP | 4.19 |
|---|
| TPSA | 172.46 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 12 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 681.53 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine (CID 71462247) is N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine is COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(-c2cnccn2)nc1OCCOc1ncc(Br)cn1.
What is the InChIKey of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine?
The InChIKey is QYVHDIUYFHTCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN8O6S/c1-40-22-9-5-6-10-23(22)43-24-26(37-44(38,39)34-15-19-7-3-2-4-8-19)35-25(21-18-30-11-12-31-21)36-27(24)41-13-14-42-28-32-16-20(29)17-33-28/h2-12,16-18,34H,13-15H2,1H3,(H,35,36,37).
What are the key properties of N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine?
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine has a molecular weight of 681.53 g/mol, XLogP of 4.19, 14 rotatable bonds, 2 hydrogen bond donors, and 12 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-pyrazin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 71462247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).