[1-[(1-aminoisoquinolin-6-yl)amino]-1-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate

C34H36ClF3N6O7S — CID 69274982

About [1-[(1-aminoisoquinolin-6-yl)amino]-1-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate

[1-[(1-aminoisoquinolin-6-yl)amino]-1-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 69274982) has the molecular formula C34H36ClF3N6O7S and a molecular weight of 765.21 g/mol. Its IUPAC name is [1-[(1-aminoisoquinolin-6-yl)amino]-1-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[(1-aminoisoquinolin-6-yl)amino]-1-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69274982
• Molecular Formula: C34H36ClF3N6O7S
• Molecular Weight: 765.21 g/mol
• Exact Mass: 764.20
• IUPAC Name: [1-[(1-aminoisoquinolin-6-yl)amino]-1-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: CCOc1cc(C(Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2cc(NC(=O)N(C)C)ccc2S(=O)(=O)C(C)C)ccc1Cl
• InChI: InChI=1S/C34H36ClF3N6O7S/c1-6-50-27-17-22(7-11-26(27)35)33(51-31(46)34(36,37)38,43-24-8-10-25-20(15-24)13-14-40-29(25)39)30(45)41-18-21-16-23(42-32(47)44(4)5)9-12-28(21)52(48,49)19(2)3/h7-17,19,43H,6,18H2,1-5H3,(H2,39,40)(H,41,45)(H,42,47)
• InChIKey: GWDZXOLIENCAFK-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 182.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.21
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[(1-aminoisoquinolin-6-yl)amino]-1-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 69274982) is [1-[(1-aminoisoquinolin-6-yl)amino]-1-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[(1-aminoisoquinolin-6-yl)amino]-1-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[(1-aminoisoquinolin-6-yl)amino]-1-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2cc(NC(=O)N(C)C)ccc2S(=O)(=O)C(C)C)ccc1Cl.

What is the InChIKey of [1-[(1-aminoisoquinolin-6-yl)amino]-1-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is GWDZXOLIENCAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClF3N6O7S/c1-6-50-27-17-22(7-11-26(27)35)33(51-31(46)34(36,37)38,43-24-8-10-25-20(15-24)13-14-40-29(25)39)30(45)41-18-21-16-23(42-32(47)44(4)5)9-12-28(21)52(48,49)19(2)3/h7-17,19,43H,6,18H2,1-5H3,(H2,39,40)(H,41,45)(H,42,47).

What are the key properties of [1-[(1-aminoisoquinolin-6-yl)amino]-1-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-[(1-aminoisoquinolin-6-yl)amino]-1-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 765.21 g/mol, XLogP of 5.83, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1-aminoisoquinolin-6-yl)amino]-1-(4-chloro-3-ethoxyphenyl)-2-[[5-(dimethylcarbamoylamino)-2-propan-2-ylsulfonylphenyl]methylamino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69274982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).