1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen

C25H31F3N6O2 — CID 162183695

About 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen

1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen (PubChem CID 162183695) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen
• PubChem CID: 162183695
• Molecular Formula: C25H31F3N6O2
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.25
• IUPAC Name: 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1cccc(C(F)(F)F)c1.[H][H].[H][H]
• InChI: InChI=1S/C25H27F3N6O2.2H2/c1-36-14-11-20-33-21-22(18-9-2-3-10-19(18)32-23(21)29)34(20)13-5-4-12-30-24(35)31-17-8-6-7-16(15-17)25(26,27)28;;/h2-3,6-10,15H,4-5,11-14H2,1H3,(H2,29,32)(H2,30,31,35);2*1H
• InChIKey: ZPJNDTOUCZZWQX-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 107.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	5.47
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-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen?

The IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen (CID 162183695) is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen.

What is the SMILES notation for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen?

The canonical SMILES for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen is COCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1cccc(C(F)(F)F)c1.[H][H].[H][H].

What is the InChIKey of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen?

The InChIKey is ZPJNDTOUCZZWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2.2H2/c1-36-14-11-20-33-21-22(18-9-2-3-10-19(18)32-23(21)29)34(20)13-5-4-12-30-24(35)31-17-8-6-7-16(15-17)25(26,27)28;;/h2-3,6-10,15H,4-5,11-14H2,1H3,(H2,29,32)(H2,30,31,35);2*1H.

What are the key properties of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen?

1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen has a molecular weight of 504.56 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen is sourced from PubChem (CID 162183695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).