N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H30N8O4S — CID 134295320

About N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134295320) has the molecular formula C29H30N8O4S and a molecular weight of 586.68 g/mol. Its IUPAC name is N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 134295320
• Molecular Formula: C29H30N8O4S
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.21
• IUPAC Name: N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1CCS(=O)(=O)N(C)C
• InChI: InChI=1S/C29H30N8O4S/c1-19(32-28(38)25-20(2)33-37-13-7-12-30-27(25)37)24-16-23-9-6-8-22(11-10-21-17-31-35(5)18-21)26(23)29(39)36(24)14-15-42(40,41)34(3)4/h6-9,12-13,16-19H,14-15H2,1-5H3,(H,32,38)/t19-/m0/s1
• InChIKey: HVOOSJRHWPRGMO-IBGZPJMESA-N
• XLogP: 1.87
• TPSA: 136.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134295320) is N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1CCS(=O)(=O)N(C)C.

What is the InChIKey of N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HVOOSJRHWPRGMO-IBGZPJMESA-N. The full InChI is InChI=1S/C29H30N8O4S/c1-19(32-28(38)25-20(2)33-37-13-7-12-30-27(25)37)24-16-23-9-6-8-22(11-10-21-17-31-35(5)18-21)26(23)29(39)36(24)14-15-42(40,41)34(3)4/h6-9,12-13,16-19H,14-15H2,1-5H3,(H,32,38)/t19-/m0/s1.

What are the key properties of N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 586.68 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-[2-(dimethylsulfamoyl)ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134295320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).