2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine

C26H29ClN6O4S — CID 144824142

About 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine

2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine (PubChem CID 144824142) has the molecular formula C26H29ClN6O4S and a molecular weight of 557.08 g/mol. Its IUPAC name is 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine.

Molecular Properties

• Compound Name: 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine
• PubChem CID: 144824142
• Molecular Formula: C26H29ClN6O4S
• Molecular Weight: 557.08 g/mol
• Exact Mass: 556.17
• IUPAC Name: 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine
• SMILES: CCc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1S(C)(=O)=O.CN.Nc1nn2c(c1C=O)NCC=C2
• InChI: InChI=1S/C18H16ClNO3S.C7H8N4O.CH5N/c1-3-13-11-12-7-6-8-14(19)17(12)18(21)20(13)15-9-4-5-10-16(15)24(2,22)23;8-6-5(4-12)7-9-2-1-3-11(7)10-6;1-2/h4-11H,3H2,1-2H3;1,3-4,9H,2H2,(H2,8,10);2H2,1H3
• InChIKey: OEYPGJBEQPSVEF-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 155.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.08
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine?

The IUPAC name of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine (CID 144824142) is 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine.

What is the SMILES notation for 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine?

The canonical SMILES for 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine is CCc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1S(C)(=O)=O.CN.Nc1nn2c(c1C=O)NCC=C2.

What is the InChIKey of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine?

The InChIKey is OEYPGJBEQPSVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S.C7H8N4O.CH5N/c1-3-13-11-12-7-6-8-14(19)17(12)18(21)20(13)15-9-4-5-10-16(15)24(2,22)23;8-6-5(4-12)7-9-2-1-3-11(7)10-6;1-2/h4-11H,3H2,1-2H3;1,3-4,9H,2H2,(H2,8,10);2H2,1H3.

What are the key properties of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine?

2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine has a molecular weight of 557.08 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;8-chloro-3-ethyl-2-(2-methylsulfonylphenyl)isoquinolin-1-one;methanamine is sourced from PubChem (CID 144824142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).