5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran

C31H39BrN6O5S3 — CID 142151157

About 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran

5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran (PubChem CID 142151157) has the molecular formula C31H39BrN6O5S3 and a molecular weight of 751.79 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran
• PubChem CID: 142151157
• Molecular Formula: C31H39BrN6O5S3
• Molecular Weight: 751.79 g/mol
• Exact Mass: 750.13
• IUPAC Name: 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran
• SMILES: CC.CC.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccs3)c2-c2ccc(Br)cc2)nc1.Cc1ccco1
• InChI: InChI=1S/C22H21BrN6O4S3.C5H6O.2C2H6/c1-34-18-11-24-22(25-12-18)33-9-8-32-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-13-17-3-2-10-35-17;1-5-3-2-4-6-5;2*1-2/h2-7,10-12,14,28H,8-9,13H2,1H3,(H,26,27,29);2-4H,1H3;2*1-2H3
• InChIKey: AVHOERQTTCGFPI-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 141.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.79
LogP ≤ 5	8.02
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-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran?

The IUPAC name of 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran (CID 142151157) is 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran.

What is the SMILES notation for 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran?

The canonical SMILES for 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran is CC.CC.CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NCc3cccs3)c2-c2ccc(Br)cc2)nc1.Cc1ccco1.

What is the InChIKey of 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran?

The InChIKey is AVHOERQTTCGFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O4S3.C5H6O.2C2H6/c1-34-18-11-24-22(25-12-18)33-9-8-32-21-19(15-4-6-16(23)7-5-15)20(26-14-27-21)29-36(30,31)28-13-17-3-2-10-35-17;1-5-3-2-4-6-5;2*1-2/h2-7,10-12,14,28H,8-9,13H2,1H3,(H,26,27,29);2-4H,1H3;2*1-2H3.

What are the key properties of 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran?

5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran has a molecular weight of 751.79 g/mol, XLogP of 8.02, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-N-(thiophen-2-ylmethylsulfamoyl)pyrimidin-4-amine;ethane;2-methylfuran is sourced from PubChem (CID 142151157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).