5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine

C33H41ClN8O4S2 — CID 142151154

About 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine

5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine (PubChem CID 142151154) has the molecular formula C33H41ClN8O4S2 and a molecular weight of 713.33 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine
• PubChem CID: 142151154
• Molecular Formula: C33H41ClN8O4S2
• Molecular Weight: 713.33 g/mol
• Exact Mass: 712.24
• IUPAC Name: 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine
• SMILES: CC.CC.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccccn3)c2-c2ccc(Cl)cc2)nc1.Cc1cccnc1
• InChI: InChI=1S/C23H22ClN7O4S2.C6H7N.2C2H6/c1-36-19-13-26-23(27-14-19)35-11-10-34-22-20(16-5-7-17(24)8-6-16)21(28-15-29-22)31-37(32,33)30-12-18-4-2-3-9-25-18;1-6-3-2-4-7-5-6;2*1-2/h2-9,13-15,30H,10-12H2,1H3,(H,28,29,31);2-5H,1H3;2*1-2H3
• InChIKey: SCZDEJVSGXBGBQ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 154.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.33
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine?

The IUPAC name of 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine (CID 142151154) is 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine.

What is the SMILES notation for 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine?

The canonical SMILES for 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine is CC.CC.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3ccccn3)c2-c2ccc(Cl)cc2)nc1.Cc1cccnc1.

What is the InChIKey of 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine?

The InChIKey is SCZDEJVSGXBGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O4S2.C6H7N.2C2H6/c1-36-19-13-26-23(27-14-19)35-11-10-34-22-20(16-5-7-17(24)8-6-16)21(28-15-29-22)31-37(32,33)30-12-18-4-2-3-9-25-18;1-6-3-2-4-7-5-6;2*1-2/h2-9,13-15,30H,10-12H2,1H3,(H,28,29,31);2-5H,1H3;2*1-2H3.

What are the key properties of 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine?

5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine has a molecular weight of 713.33 g/mol, XLogP of 7.05, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(pyridin-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;3-methylpyridine is sourced from PubChem (CID 142151154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).