2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane

C25H34N4O3S — CID 142933175

About 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane (PubChem CID 142933175) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane.

Molecular Properties

• Compound Name: 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane
• PubChem CID: 142933175
• Molecular Formula: C25H34N4O3S
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.24
• IUPAC Name: 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane
• SMILES: CC.CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NSC)ccc1OC(C)C
• InChI: InChI=1S/C23H28N4O3S.C2H6/c1-5-29-20-13-16(6-9-19(20)30-14(2)3)21(23(28)27-31-4)26-17-7-8-18-15(12-17)10-11-25-22(18)24;1-2/h6-14,21,26H,5H2,1-4H3,(H2,24,25)(H,27,28);1-2H3
• InChIKey: LHFGFVKPSCBMHY-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 98.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane?

The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane (CID 142933175) is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane.

What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane?

The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane is CC.CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NSC)ccc1OC(C)C.

What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane?

The InChIKey is LHFGFVKPSCBMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S.C2H6/c1-5-29-20-13-16(6-9-19(20)30-14(2)3)21(23(28)27-31-4)26-17-7-8-18-15(12-17)10-11-25-22(18)24;1-2/h6-14,21,26H,5H2,1-4H3,(H2,24,25)(H,27,28);1-2H3.

What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane?

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane has a molecular weight of 470.64 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 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-methylsulfanylacetamide;ethane is sourced from PubChem (CID 142933175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).