[1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate

C33H36F3N5O7S — CID 69274829

About [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate

[1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 69274829) has the molecular formula C33H36F3N5O7S and a molecular weight of 703.74 g/mol. Its IUPAC name is [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69274829
• Molecular Formula: C33H36F3N5O7S
• Molecular Weight: 703.74 g/mol
• Exact Mass: 703.23
• IUPAC Name: [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate
• SMILES: CCCS(=O)(=O)c1cccnc1CNC(=O)C(Nc1ccc2c(N)nccc2c1)(OC(=O)C(F)(F)F)c1ccc(OC(C)C)c(OCC)c1
• InChI: InChI=1S/C33H36F3N5O7S/c1-5-16-49(44,45)28-8-7-14-38-25(28)19-40-30(42)32(48-31(43)33(34,35)36,22-9-12-26(47-20(3)4)27(18-22)46-6-2)41-23-10-11-24-21(17-23)13-15-39-29(24)37/h7-15,17-18,20,41H,5-6,16,19H2,1-4H3,(H2,37,39)(H,40,42)
• InChIKey: MCNHQDQGEOZQKY-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 171.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.74
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate (CID 69274829) is [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate is CCCS(=O)(=O)c1cccnc1CNC(=O)C(Nc1ccc2c(N)nccc2c1)(OC(=O)C(F)(F)F)c1ccc(OC(C)C)c(OCC)c1.

What is the InChIKey of [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate?

The InChIKey is MCNHQDQGEOZQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O7S/c1-5-16-49(44,45)28-8-7-14-38-25(28)19-40-30(42)32(48-31(43)33(34,35)36,22-9-12-26(47-20(3)4)27(18-22)46-6-2)41-23-10-11-24-21(17-23)13-15-39-29(24)37/h7-15,17-18,20,41H,5-6,16,19H2,1-4H3,(H2,37,39)(H,40,42).

What are the key properties of [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate?

[1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 703.74 g/mol, XLogP of 5.27, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-propylsulfonyl-2-pyridinyl)methylamino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69274829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).