2-amino-N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H26N6O2 — CID 144825002

About 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 144825002) has the molecular formula C32H26N6O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 144825002
• Molecular Formula: C32H26N6O2
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.21
• IUPAC Name: 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2c1NCC=C2)c1cc2cccc(C#Cc3ccccc3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H26N6O2/c1-21(35-31(39)28-29(33)36-37-19-9-18-34-30(28)37)26-20-24-13-8-12-23(17-16-22-10-4-2-5-11-22)27(24)32(40)38(26)25-14-6-3-7-15-25/h2-15,19-21,34H,18H2,1H3,(H2,33,36)(H,35,39)
• InChIKey: LRHKNQOHFHFRMU-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 106.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 144825002) is 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2c1NCC=C2)c1cc2cccc(C#Cc3ccccc3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is LRHKNQOHFHFRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O2/c1-21(35-31(39)28-29(33)36-37-19-9-18-34-30(28)37)26-20-24-13-8-12-23(17-16-22-10-4-2-5-11-22)27(24)32(40)38(26)25-14-6-3-7-15-25/h2-15,19-21,34H,18H2,1H3,(H2,33,36)(H,35,39).

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

2-amino-N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 526.60 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 144825002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).