2-amino-N-[1-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H26N6O3 — CID 171347780

About 2-amino-N-[1-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 171347780) has the molecular formula C33H26N6O3 and a molecular weight of 554.61 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 171347780
• Molecular Formula: C33H26N6O3
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.21
• IUPAC Name: 2-amino-N-[1-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccc(C#Cc2cccc3cc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cc1
• InChI: InChI=1S/C33H26N6O3/c1-21(36-32(40)29-30(34)37-38-19-7-18-35-31(29)38)27-20-24-9-6-8-23(15-12-22-13-16-26(42-2)17-14-22)28(24)33(41)39(27)25-10-4-3-5-11-25/h3-11,13-14,16-21H,1-2H3,(H2,34,37)(H,36,40)
• InChIKey: IVYLJNSONXTIGG-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 116.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	4.51
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-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 171347780) is 2-amino-N-[1-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(C#Cc2cccc3cc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cc1.

What is the InChIKey of 2-amino-N-[1-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IVYLJNSONXTIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O3/c1-21(36-32(40)29-30(34)37-38-19-7-18-35-31(29)38)27-20-24-9-6-8-23(15-12-22-13-16-26(42-2)17-14-22)28(24)33(41)39(27)25-10-4-3-5-11-25/h3-11,13-14,16-21H,1-2H3,(H2,34,37)(H,36,40).

What are the key properties of 2-amino-N-[1-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 554.61 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-[2-(4-methoxyphenyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 171347780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).