5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine

C22H25BrN6O4S2 — CID 91118953

About 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine

5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (PubChem CID 91118953) has the molecular formula C22H25BrN6O4S2 and a molecular weight of 581.52 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
• PubChem CID: 91118953
• Molecular Formula: C22H25BrN6O4S2
• Molecular Weight: 581.52 g/mol
• Exact Mass: 580.06
• IUPAC Name: 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
• SMILES: CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NC3CCCC3)c2-c2ccc(Br)cc2)nc1
• InChI: InChI=1S/C22H25BrN6O4S2/c1-34-18-12-24-22(25-13-18)33-11-10-32-21-19(15-6-8-16(23)9-7-15)20(26-14-27-21)29-35(30,31)28-17-4-2-3-5-17/h6-9,12-14,17,28H,2-5,10-11H2,1H3,(H,26,27,29)
• InChIKey: IEWNTHNOQNSSEF-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.52
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-N-(cyclopentylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?

The IUPAC name of 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (CID 91118953) is 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.

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

The canonical SMILES for 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)NC3CCCC3)c2-c2ccc(Br)cc2)nc1.

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

The InChIKey is IEWNTHNOQNSSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O4S2/c1-34-18-12-24-22(25-13-18)33-11-10-32-21-19(15-6-8-16(23)9-7-15)20(26-14-27-21)29-35(30,31)28-17-4-2-3-5-17/h6-9,12-14,17,28H,2-5,10-11H2,1H3,(H,26,27,29).

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

5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine has a molecular weight of 581.52 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-(cyclopentylsulfamoyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is sourced from PubChem (CID 91118953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).