2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H28N8O2 — CID 159492629

About 2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 159492629) has the molecular formula C32H28N8O2 and a molecular weight of 557.64 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 159492629
• Molecular Formula: C32H28N8O2
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.24
• IUPAC Name: 2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: [2H][C@@](C)(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3C)c2c(=O)n1-c1cccc(C)c1
• InChI: InChI=1S/C32H28N8O2/c1-19-8-5-11-25(16-19)40-26(20(2)36-31(41)28-29(33)37-39-15-7-14-34-30(28)39)17-23-10-6-9-22(27(23)32(40)42)12-13-24-18-35-38(4)21(24)3/h5-11,14-18,20H,1-4H3,(H2,33,37)(H,36,41)/t20-/m0/s1/i20D
• InChIKey: LYJQGWBWHWRPSH-HIDRZSPHSA-N
• XLogP: 3.86
• TPSA: 125.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 159492629) is 2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is [2H][C@@](C)(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3C)c2c(=O)n1-c1cccc(C)c1.

What is the InChIKey of 2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is LYJQGWBWHWRPSH-HIDRZSPHSA-N. The full InChI is InChI=1S/C32H28N8O2/c1-19-8-5-11-25(16-19)40-26(20(2)36-31(41)28-29(33)37-39-15-7-14-34-30(28)39)17-23-10-6-9-22(27(23)32(40)42)12-13-24-18-35-38(4)21(24)3/h5-11,14-18,20H,1-4H3,(H2,33,37)(H,36,41)/t20-/m0/s1/i20D.

What are the key properties of 2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 557.64 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-deuterio-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-2-(3-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 159492629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).