[1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate

C27H22BrF3N4O5S — CID 69277159

About [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate

[1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 69277159) has the molecular formula C27H22BrF3N4O5S and a molecular weight of 651.46 g/mol. Its IUPAC name is [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69277159
• Molecular Formula: C27H22BrF3N4O5S
• Molecular Weight: 651.46 g/mol
• Exact Mass: 650.04
• IUPAC Name: [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: CS(=O)(=O)c1ccccc1CNC(=O)C(Nc1ccc2c(N)nccc2c1)(OC(=O)C(F)(F)F)c1cccc(Br)c1
• InChI: InChI=1S/C27H22BrF3N4O5S/c1-41(38,39)22-8-3-2-5-17(22)15-34-24(36)26(40-25(37)27(29,30)31,18-6-4-7-19(28)14-18)35-20-9-10-21-16(13-20)11-12-33-23(21)32/h2-14,35H,15H2,1H3,(H2,32,33)(H,34,36)
• InChIKey: XIPROHZAKXECRJ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 140.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.46
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 69277159) is [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate is CS(=O)(=O)c1ccccc1CNC(=O)C(Nc1ccc2c(N)nccc2c1)(OC(=O)C(F)(F)F)c1cccc(Br)c1.

What is the InChIKey of [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is XIPROHZAKXECRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrF3N4O5S/c1-41(38,39)22-8-3-2-5-17(22)15-34-24(36)26(40-25(37)27(29,30)31,18-6-4-7-19(28)14-18)35-20-9-10-21-16(13-20)11-12-33-23(21)32/h2-14,35H,15H2,1H3,(H2,32,33)(H,34,36).

What are the key properties of [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 651.46 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-bromophenyl)-2-[(2-methylsulfonylphenyl)methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69277159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).