2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H22N8O2 — CID 118004241

About 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118004241) has the molecular formula C29H22N8O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118004241
• Molecular Formula: C29H22N8O2
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.19
• IUPAC Name: 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3ccn[nH]3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H22N8O2/c1-18(33-28(38)25-26(30)35-36-16-6-14-31-27(25)36)23-17-20-8-5-7-19(11-12-21-13-15-32-34-21)24(20)29(39)37(23)22-9-3-2-4-10-22/h2-10,13-18H,1H3,(H2,30,35)(H,32,34)(H,33,38)/t18-/m1/s1
• InChIKey: NIPPIUIAOFIFTD-GOSISDBHSA-N
• XLogP: 3.23
• TPSA: 135.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	3.23
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-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118004241) is 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3ccn[nH]3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is NIPPIUIAOFIFTD-GOSISDBHSA-N. The full InChI is InChI=1S/C29H22N8O2/c1-18(33-28(38)25-26(30)35-36-16-6-14-31-27(25)36)23-17-20-8-5-7-19(11-12-21-13-15-32-34-21)24(20)29(39)37(23)22-9-3-2-4-10-22/h2-10,13-18H,1H3,(H2,30,35)(H,32,34)(H,33,38)/t18-/m1/s1.

What are the key properties of 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118004241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).