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

C29H28N8O6S2 — CID 58688016

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

5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-yl-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine (PubChem CID 58688016) has the molecular formula C29H28N8O6S2 and a molecular weight of 648.73 g/mol. Its IUPAC name is 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-yl-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-yl-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine
• PubChem CID: 58688016
• Molecular Formula: C29H28N8O6S2
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.16
• IUPAC Name: 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-yl-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccn2)nc(-c2ccncc2)nc1OCCOc1ncc(SC)cn1
• InChI: InChI=1S/C29H28N8O6S2/c1-40-23-8-3-4-9-24(23)43-25-27(37-45(38,39)34-17-21-7-5-6-12-31-21)35-26(20-10-13-30-14-11-20)36-28(25)41-15-16-42-29-32-18-22(44-2)19-33-29/h3-14,18-19,34H,15-17H2,1-2H3,(H,35,36,37)
• InChIKey: VMQLMTIRJFTHEM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 172.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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]-2-pyridin-4-yl-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine?

The IUPAC name of 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-yl-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine (CID 58688016) is 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-yl-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine.

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

The canonical SMILES for 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-yl-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine is COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccn2)nc(-c2ccncc2)nc1OCCOc1ncc(SC)cn1.

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

The InChIKey is VMQLMTIRJFTHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O6S2/c1-40-23-8-3-4-9-24(23)43-25-27(37-45(38,39)34-17-21-7-5-6-12-31-21)35-26(20-10-13-30-14-11-20)36-28(25)41-15-16-42-29-32-18-22(44-2)19-33-29/h3-14,18-19,34H,15-17H2,1-2H3,(H,35,36,37).

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

5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-yl-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine has a molecular weight of 648.73 g/mol, XLogP of 4.15, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-2-pyridin-4-yl-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine is sourced from PubChem (CID 58688016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).