5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine

C28H27N9O6S2 — CID 58688018

About 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine

5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine (PubChem CID 58688018) has the molecular formula C28H27N9O6S2 and a molecular weight of 649.72 g/mol. Its IUPAC name is 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine
• PubChem CID: 58688018
• Molecular Formula: C28H27N9O6S2
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.15
• IUPAC Name: 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccn2)nc(-c2ncccn2)nc1OCCOc1ncc(SC)cn1
• InChI: InChI=1S/C28H27N9O6S2/c1-40-21-9-3-4-10-22(21)43-23-24(37-45(38,39)34-16-19-8-5-6-11-29-19)35-26(25-30-12-7-13-31-25)36-27(23)41-14-15-42-28-32-17-20(44-2)18-33-28/h3-13,17-18,34H,14-16H2,1-2H3,(H,35,36,37)
• InChIKey: WVJLARWUICCLNX-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 185.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine?

The IUPAC name of 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine (CID 58688018) is 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine.

What is the SMILES notation for 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine?

The canonical SMILES for 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine is COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccn2)nc(-c2ncccn2)nc1OCCOc1ncc(SC)cn1.

What is the InChIKey of 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine?

The InChIKey is WVJLARWUICCLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O6S2/c1-40-21-9-3-4-10-22(21)43-23-24(37-45(38,39)34-16-19-8-5-6-11-29-19)35-26(25-30-12-7-13-31-25)36-27(23)41-14-15-42-28-32-17-20(44-2)18-33-28/h3-13,17-18,34H,14-16H2,1-2H3,(H,35,36,37).

What are the key properties of 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine?

5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine has a molecular weight of 649.72 g/mol, XLogP of 3.55, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)-2-pyrimidin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 58688018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).