3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

C29H30BrFN4O2 — CID 5161628

About 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (PubChem CID 5161628) has the molecular formula C29H30BrFN4O2 and a molecular weight of 565.49 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
• PubChem CID: 5161628
• Molecular Formula: C29H30BrFN4O2
• Molecular Weight: 565.49 g/mol
• Exact Mass: 564.15
• IUPAC Name: 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
• SMILES: COc1cc(NC(C)CCCN(Cc2ccc(F)cc2)C(=O)Nc2ccc(Br)cc2)c2ncccc2c1
• InChI: InChI=1S/C29H30BrFN4O2/c1-20(33-27-18-26(37-2)17-22-6-3-15-32-28(22)27)5-4-16-35(19-21-7-11-24(31)12-8-21)29(36)34-25-13-9-23(30)10-14-25/h3,6-15,17-18,20,33H,4-5,16,19H2,1-2H3,(H,34,36)
• InChIKey: PAKZZKNHTBETQK-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.49
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The IUPAC name of 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (CID 5161628) is 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

What is the SMILES notation for 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The canonical SMILES for 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is COc1cc(NC(C)CCCN(Cc2ccc(F)cc2)C(=O)Nc2ccc(Br)cc2)c2ncccc2c1.

What is the InChIKey of 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The InChIKey is PAKZZKNHTBETQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrFN4O2/c1-20(33-27-18-26(37-2)17-22-6-3-15-32-28(22)27)5-4-16-35(19-21-7-11-24(31)12-8-21)29(36)34-25-13-9-23(30)10-14-25/h3,6-15,17-18,20,33H,4-5,16,19H2,1-2H3,(H,34,36).

What are the key properties of 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea has a molecular weight of 565.49 g/mol, XLogP of 7.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is sourced from PubChem (CID 5161628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).