2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H22BrN7O2 — CID 118004136

About 2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118004136) has the molecular formula C31H22BrN7O2 and a molecular weight of 604.47 g/mol. Its IUPAC name is 2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118004136
• Molecular Formula: C31H22BrN7O2
• Molecular Weight: 604.47 g/mol
• Exact Mass: 603.10
• IUPAC Name: 2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1c(Br)c2cccc(C#Cc3ccncc3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H22BrN7O2/c1-19(36-30(40)25-28(33)37-38-18-6-15-35-29(25)38)27-26(32)23-10-5-7-21(12-11-20-13-16-34-17-14-20)24(23)31(41)39(27)22-8-3-2-4-9-22/h2-10,13-19H,1H3,(H2,33,37)(H,36,40)
• InChIKey: AFJPRPKDTRIHET-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 120.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.47
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118004136) is 2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1c(Br)c2cccc(C#Cc3ccncc3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AFJPRPKDTRIHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BrN7O2/c1-19(36-30(40)25-28(33)37-38-18-6-15-35-29(25)38)27-26(32)23-10-5-7-21(12-11-20-13-16-34-17-14-20)24(23)31(41)39(27)22-8-3-2-4-9-22/h2-10,13-19H,1H3,(H2,33,37)(H,36,40).

What are the key properties of 2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 604.47 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118004136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).