1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C31H32F4N6O2 — CID 73295719

About 1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 73295719) has the molecular formula C31H32F4N6O2 and a molecular weight of 596.63 g/mol. Its IUPAC name is 1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 73295719
• Molecular Formula: C31H32F4N6O2
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.25
• IUPAC Name: 1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(CCCOc2nc(N)cc3c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cccc23)CC1
• InChI: InChI=1S/C31H32F4N6O2/c1-40-13-15-41(16-14-40)12-3-17-43-29-24-5-2-4-23(25(24)19-28(36)39-29)20-6-9-22(10-7-20)37-30(42)38-27-18-21(31(33,34)35)8-11-26(27)32/h2,4-11,18-19H,3,12-17H2,1H3,(H2,36,39)(H2,37,38,42)
• InChIKey: SQRSKHBBBSWOBQ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 95.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 73295719) is 1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CN1CCN(CCCOc2nc(N)cc3c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cccc23)CC1.

What is the InChIKey of 1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is SQRSKHBBBSWOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N6O2/c1-40-13-15-41(16-14-40)12-3-17-43-29-24-5-2-4-23(25(24)19-28(36)39-29)20-6-9-22(10-7-20)37-30(42)38-27-18-21(31(33,34)35)8-11-26(27)32/h2,4-11,18-19H,3,12-17H2,1H3,(H2,36,39)(H2,37,38,42).

What are the key properties of 1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 596.63 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 73295719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).