2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

C38H39F3N4O5 — CID 69274744

About 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 69274744) has the molecular formula C38H39F3N4O5 and a molecular weight of 688.75 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69274744
• Molecular Formula: C38H39F3N4O5
• Molecular Weight: 688.75 g/mol
• Exact Mass: 688.29
• IUPAC Name: 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2-c2ccccc2C)ccc1OC(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H38N4O3.C2HF3O2/c1-5-42-33-21-26(14-17-32(33)43-23(2)3)34(40-28-15-16-31-25(20-28)18-19-38-35(31)37)36(41)39-22-27-11-7-9-13-30(27)29-12-8-6-10-24(29)4;3-2(4,5)1(6)7/h6-21,23,34,40H,5,22H2,1-4H3,(H2,37,38)(H,39,41);(H,6,7)
• InChIKey: DTSMBIXRURVARQ-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 135.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.75
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 69274744) is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2-c2ccccc2C)ccc1OC(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is DTSMBIXRURVARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O3.C2HF3O2/c1-5-42-33-21-26(14-17-32(33)43-23(2)3)34(40-28-15-16-31-25(20-28)18-19-38-35(31)37)36(41)39-22-27-11-7-9-13-30(27)29-12-8-6-10-24(29)4;3-2(4,5)1(6)7/h6-21,23,34,40H,5,22H2,1-4H3,(H2,37,38)(H,39,41);(H,6,7).

What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 688.75 g/mol, XLogP of 8.08, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69274744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).