2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H29N9O2 — CID 168899827

About 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 168899827) has the molecular formula C32H29N9O2 and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]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-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 168899827
• Molecular Formula: C32H29N9O2
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.24
• IUPAC Name: 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2c1NCC=C2)c1cc2cccc(C#Cc3cnc4n3CCNC4)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H29N9O2/c1-20(37-31(42)28-29(33)38-40-15-6-13-35-30(28)40)25-17-22-8-5-7-21(11-12-24-18-36-26-19-34-14-16-39(24)26)27(22)32(43)41(25)23-9-3-2-4-10-23/h2-10,15,17-18,20,34-35H,13-14,16,19H2,1H3,(H2,33,38)(H,37,42)
• InChIKey: BPMZOHBYYVCWNV-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 136.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
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 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]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-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 168899827) is 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]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-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]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-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2c1NCC=C2)c1cc2cccc(C#Cc3cnc4n3CCNC4)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BPMZOHBYYVCWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N9O2/c1-20(37-31(42)28-29(33)38-40-15-6-13-35-30(28)40)25-17-22-8-5-7-21(11-12-24-18-36-26-19-34-14-16-39(24)26)27(22)32(43)41(25)23-9-3-2-4-10-23/h2-10,15,17-18,20,34-35H,13-14,16,19H2,1H3,(H2,33,38)(H,37,42).

What are the key properties of 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 571.65 g/mol, XLogP of 2.86, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[1-oxo-2-phenyl-8-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 168899827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).