2-amino-N-[1-[1-oxo-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H23N9O3 — CID 168899830

About 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[1-oxo-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 168899830) has the molecular formula C31H23N9O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 168899830
• Molecular Formula: C31H23N9O3
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.19
• IUPAC Name: 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnc4n3CC(=O)N4)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H23N9O3/c1-18(35-29(42)26-27(32)37-39-14-6-13-33-28(26)39)23-15-20-8-5-7-19(11-12-22-16-34-31-36-24(41)17-38(22)31)25(20)30(43)40(23)21-9-3-2-4-10-21/h2-10,13-16,18H,17H2,1H3,(H2,32,37)(H,35,42)(H,34,36,41)
• InChIKey: OORRLTSPYHSOFD-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 154.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
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-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 168899830) is 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnc4n3CC(=O)N4)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is OORRLTSPYHSOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N9O3/c1-18(35-29(42)26-27(32)37-39-14-6-13-33-28(26)39)23-15-20-8-5-7-19(11-12-22-16-34-31-36-24(41)17-38(22)31)25(20)30(43)40(23)21-9-3-2-4-10-21/h2-10,13-16,18H,17H2,1H3,(H2,32,37)(H,35,42)(H,34,36,41).

What are the key properties of 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[1-oxo-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[1-oxo-8-[2-(6-oxo-5,7-dihydroimidazo[1,2-a]imidazol-3-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 168899830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).