1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide

C34H38FN5O5S — CID 76653682

About 1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide

1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide (PubChem CID 76653682) has the molecular formula C34H38FN5O5S and a molecular weight of 647.77 g/mol. Its IUPAC name is 1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide
• PubChem CID: 76653682
• Molecular Formula: C34H38FN5O5S
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.26
• IUPAC Name: 1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide
• SMILES: CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)N2CCC(C(=O)N(C)C)C2c2ccccc2S(=O)(=O)CC)ccc1F
• InChI: InChI=1S/C34H38FN5O5S/c1-5-45-28-20-22(11-14-27(28)35)30(38-23-12-13-24-21(19-23)15-17-37-32(24)36)34(42)40-18-16-26(33(41)39(3)4)31(40)25-9-7-8-10-29(25)46(43,44)6-2/h7-15,17,19-20,26,30-31,38H,5-6,16,18H2,1-4H3,(H2,36,37)
• InChIKey: RJMYFGYTBFTXJX-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 134.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide?

The IUPAC name of 1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide (CID 76653682) is 1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide.

What is the SMILES notation for 1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide?

The canonical SMILES for 1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)N2CCC(C(=O)N(C)C)C2c2ccccc2S(=O)(=O)CC)ccc1F.

What is the InChIKey of 1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide?

The InChIKey is RJMYFGYTBFTXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O5S/c1-5-45-28-20-22(11-14-27(28)35)30(38-23-12-13-24-21(19-23)15-17-37-32(24)36)34(42)40-18-16-26(33(41)39(3)4)31(40)25-9-7-8-10-29(25)46(43,44)6-2/h7-15,17,19-20,26,30-31,38H,5-6,16,18H2,1-4H3,(H2,36,37).

What are the key properties of 1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide?

1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide has a molecular weight of 647.77 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 76653682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).