[1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-methylsulfonylphenyl)methylamino]-2-oxo-1-(3-propylphenyl)ethyl] 2,2,2-trifluoroacetate

C30H29F3N4O5S — CID 69273556

About [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-methylsulfonylphenyl)methylamino]-2-oxo-1-(3-propylphenyl)ethyl] 2,2,2-trifluoroacetate

[1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-methylsulfonylphenyl)methylamino]-2-oxo-1-(3-propylphenyl)ethyl] 2,2,2-trifluoroacetate (PubChem CID 69273556) has the molecular formula C30H29F3N4O5S and a molecular weight of 614.65 g/mol. Its IUPAC name is [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-methylsulfonylphenyl)methylamino]-2-oxo-1-(3-propylphenyl)ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-methylsulfonylphenyl)methylamino]-2-oxo-1-(3-propylphenyl)ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69273556
• Molecular Formula: C30H29F3N4O5S
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.18
• IUPAC Name: [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-methylsulfonylphenyl)methylamino]-2-oxo-1-(3-propylphenyl)ethyl] 2,2,2-trifluoroacetate
• SMILES: CCCc1cccc(C(Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2ccccc2S(C)(=O)=O)c1
• InChI: InChI=1S/C30H29F3N4O5S/c1-3-7-19-8-6-10-22(16-19)29(42-28(39)30(31,32)33,37-23-12-13-24-20(17-23)14-15-35-26(24)34)27(38)36-18-21-9-4-5-11-25(21)43(2,40)41/h4-6,8-17,37H,3,7,18H2,1-2H3,(H2,34,35)(H,36,38)
• InChIKey: DIGIBEZQFUTWGP-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 140.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	4.86
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]-2-[(2-methylsulfonylphenyl)methylamino]-2-oxo-1-(3-propylphenyl)ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-methylsulfonylphenyl)methylamino]-2-oxo-1-(3-propylphenyl)ethyl] 2,2,2-trifluoroacetate (CID 69273556) is [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-methylsulfonylphenyl)methylamino]-2-oxo-1-(3-propylphenyl)ethyl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-methylsulfonylphenyl)methylamino]-2-oxo-1-(3-propylphenyl)ethyl] 2,2,2-trifluoroacetate is CCCc1cccc(C(Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2ccccc2S(C)(=O)=O)c1.

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

The InChIKey is DIGIBEZQFUTWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O5S/c1-3-7-19-8-6-10-22(16-19)29(42-28(39)30(31,32)33,37-23-12-13-24-20(17-23)14-15-35-26(24)34)27(38)36-18-21-9-4-5-11-25(21)43(2,40)41/h4-6,8-17,37H,3,7,18H2,1-2H3,(H2,34,35)(H,36,38).

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

[1-[(1-aminoisoquinolin-6-yl)amino]-2-[(2-methylsulfonylphenyl)methylamino]-2-oxo-1-(3-propylphenyl)ethyl] 2,2,2-trifluoroacetate has a molecular weight of 614.65 g/mol, XLogP of 4.86, 10 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]-2-[(2-methylsulfonylphenyl)methylamino]-2-oxo-1-(3-propylphenyl)ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69273556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).