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

C35H29N7O2 — CID 144824481

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

2-amino-N-[1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 144824481) has the molecular formula C35H29N7O2 and a molecular weight of 579.66 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 144824481
• Molecular Formula: C35H29N7O2
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.24
• IUPAC Name: 2-amino-N-[1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2c1NCC=C2)c1cc2cccc(C#Cc3cn(C)c4ccccc34)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C35H29N7O2/c1-22(38-34(43)31-32(36)39-41-19-9-18-37-33(31)41)29-20-24-11-8-10-23(30(24)35(44)42(29)26-12-4-3-5-13-26)16-17-25-21-40(2)28-15-7-6-14-27(25)28/h3-15,19-22,37H,18H2,1-2H3,(H2,36,39)(H,38,43)
• InChIKey: TYVGSWWNBBDCFD-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
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-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 144824481) is 2-amino-N-[1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2c1NCC=C2)c1cc2cccc(C#Cc3cn(C)c4ccccc34)c2c(=O)n1-c1ccccc1.

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

The InChIKey is TYVGSWWNBBDCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N7O2/c1-22(38-34(43)31-32(36)39-41-19-9-18-37-33(31)41)29-20-24-11-8-10-23(30(24)35(44)42(29)26-12-4-3-5-13-26)16-17-25-21-40(2)28-15-7-6-14-27(25)28/h3-15,19-22,37H,18H2,1-2H3,(H2,36,39)(H,38,43).

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

2-amino-N-[1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 579.66 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 144824481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).