2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide

C27H35BrFN7O7S — CID 155168882

About 2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155168882) has the molecular formula C27H35BrFN7O7S and a molecular weight of 700.59 g/mol. Its IUPAC name is 2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 155168882
• Molecular Formula: C27H35BrFN7O7S
• Molecular Weight: 700.59 g/mol
• Exact Mass: 699.15
• IUPAC Name: 2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: NCCOCCOCCOCCOCCNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)cc1
• InChI: InChI=1S/C27H35BrFN7O7S/c28-21-18-32-27(36-26(21)35-23-3-1-2-22(29)24(23)25(31)37)34-19-4-6-20(7-5-19)44(38,39)33-9-11-41-13-15-43-17-16-42-14-12-40-10-8-30/h1-7,18,33H,8-17,30H2,(H2,31,37)(H2,32,34,35,36)
• InChIKey: RUYNSBSVZBUNKA-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 202.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.59
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155168882) is 2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide is NCCOCCOCCOCCOCCNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)cc1.

What is the InChIKey of 2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is RUYNSBSVZBUNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrFN7O7S/c28-21-18-32-27(36-26(21)35-23-3-1-2-22(29)24(23)25(31)37)34-19-4-6-20(7-5-19)44(38,39)33-9-11-41-13-15-43-17-16-42-14-12-40-10-8-30/h1-7,18,33H,8-17,30H2,(H2,31,37)(H2,32,34,35,36).

What are the key properties of 2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 700.59 g/mol, XLogP of 2.27, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155168882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).