2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H25ClN6O4S — CID 123525874

About 2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123525874) has the molecular formula C31H25ClN6O4S and a molecular weight of 613.10 g/mol. Its IUPAC name is 2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123525874
• Molecular Formula: C31H25ClN6O4S
• Molecular Weight: 613.10 g/mol
• Exact Mass: 612.13
• IUPAC Name: 2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2ccc(-c3cccc(S(C)(=O)=O)c3)nc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H25ClN6O4S/c1-18(25-17-20-9-7-13-23(32)26(20)31(40)38(25)21-10-4-3-5-11-21)34-30(39)27-28(33)36-37-15-14-24(35-29(27)37)19-8-6-12-22(16-19)43(2,41)42/h3-18H,1-2H3,(H2,33,36)(H,34,39)
• InChIKey: KUOIFSSOTAVVST-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 141.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.10
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123525874) is 2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2ccc(-c3cccc(S(C)(=O)=O)c3)nc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is KUOIFSSOTAVVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN6O4S/c1-18(25-17-20-9-7-13-23(32)26(20)31(40)38(25)21-10-4-3-5-11-21)34-30(39)27-28(33)36-37-15-14-24(35-29(27)37)19-8-6-12-22(16-19)43(2,41)42/h3-18H,1-2H3,(H2,33,36)(H,34,39).

What are the key properties of 2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 613.10 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123525874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).