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

C31H26N8O3 — CID 118401777

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

2-amino-N-[(1R)-1-[8-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118401777) has the molecular formula C31H26N8O3 and a molecular weight of 558.60 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[8-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[8-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118401777
• Molecular Formula: C31H26N8O3
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.21
• IUPAC Name: 2-amino-N-[(1R)-1-[8-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(CCO)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H26N8O3/c1-20(35-30(41)27-28(32)36-38-14-6-13-33-29(27)38)25-17-23-8-5-7-22(12-11-21-18-34-37(19-21)15-16-40)26(23)31(42)39(25)24-9-3-2-4-10-24/h2-10,13-14,17-20,40H,15-16H2,1H3,(H2,32,36)(H,35,41)/t20-/m1/s1
• InChIKey: RNXZUOTZSNDZDP-HXUWFJFHSA-N
• XLogP: 2.70
• TPSA: 145.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	2.70
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-[(1R)-1-[8-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-[8-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118401777) is 2-amino-N-[(1R)-1-[8-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1R)-1-[8-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(CCO)c3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is RNXZUOTZSNDZDP-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H26N8O3/c1-20(35-30(41)27-28(32)36-38-14-6-13-33-29(27)38)25-17-23-8-5-7-22(12-11-21-18-34-37(19-21)15-16-40)26(23)31(42)39(25)24-9-3-2-4-10-24/h2-10,13-14,17-20,40H,15-16H2,1H3,(H2,32,36)(H,35,41)/t20-/m1/s1.

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

2-amino-N-[(1R)-1-[8-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 558.60 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[8-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118401777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).