3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine

C44H34FN5 — CID 71181097

About 3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine

3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine (PubChem CID 71181097) has the molecular formula C44H34FN5 and a molecular weight of 651.79 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine
• PubChem CID: 71181097
• Molecular Formula: C44H34FN5
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.28
• IUPAC Name: 3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine
• SMILES: Cc1cccc(C)c1-c1c(N(c2ccc(F)cc2)c2nc3c4ccccc4ccn3c2-c2c(C)cccc2C)nc2c3ccccc3ccn12
• InChI: InChI=1S/C44H34FN5/c1-27-11-9-12-28(2)37(27)39-43(46-41-35-17-7-5-15-31(35)23-25-48(39)41)50(34-21-19-33(45)20-22-34)44-40(38-29(3)13-10-14-30(38)4)49-26-24-32-16-6-8-18-36(32)42(49)47-44/h5-26H,1-4H3
• InChIKey: FROJKDRIMCMDLL-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 37.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine?

The IUPAC name of 3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine (CID 71181097) is 3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine?

The canonical SMILES for 3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine is Cc1cccc(C)c1-c1c(N(c2ccc(F)cc2)c2nc3c4ccccc4ccn3c2-c2c(C)cccc2C)nc2c3ccccc3ccn12.

What is the InChIKey of 3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine?

The InChIKey is FROJKDRIMCMDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34FN5/c1-27-11-9-12-28(2)37(27)39-43(46-41-35-17-7-5-15-31(35)23-25-48(39)41)50(34-21-19-33(45)20-22-34)44-40(38-29(3)13-10-14-30(38)4)49-26-24-32-16-6-8-18-36(32)42(49)47-44/h5-26H,1-4H3.

What are the key properties of 3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine?

3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine has a molecular weight of 651.79 g/mol, XLogP of 11.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-N-[3-(2,6-dimethylphenyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(4-fluorophenyl)imidazo[2,1-a]isoquinolin-2-amine is sourced from PubChem (CID 71181097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).