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

C32H31N7O2 — CID 118004026

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

2-amino-N-[(1S)-1-[8-[2-(1-methylpiperidin-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118004026) has the molecular formula C32H31N7O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-[2-(1-methylpiperidin-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[8-[2-(1-methylpiperidin-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118004026
• Molecular Formula: C32H31N7O2
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.25
• IUPAC Name: 2-amino-N-[(1S)-1-[8-[2-(1-methylpiperidin-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#CC3CCN(C)CC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H31N7O2/c1-21(35-31(40)28-29(33)36-38-17-7-16-34-30(28)38)26-20-24-9-6-8-23(13-12-22-14-18-37(2)19-15-22)27(24)32(41)39(26)25-10-4-3-5-11-25/h3-11,16-17,20-22H,14-15,18-19H2,1-2H3,(H2,33,36)(H,35,40)/t21-/m0/s1
• InChIKey: RIASMFUNUJEWPB-NRFANRHFSA-N
• XLogP: 3.80
• TPSA: 110.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
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-[(1S)-1-[8-[2-(1-methylpiperidin-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[8-[2-(1-methylpiperidin-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118004026) is 2-amino-N-[(1S)-1-[8-[2-(1-methylpiperidin-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-[(1S)-1-[8-[2-(1-methylpiperidin-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[8-[2-(1-methylpiperidin-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#CC3CCN(C)CC3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is RIASMFUNUJEWPB-NRFANRHFSA-N. The full InChI is InChI=1S/C32H31N7O2/c1-21(35-31(40)28-29(33)36-38-17-7-16-34-30(28)38)26-20-24-9-6-8-23(13-12-22-14-18-37(2)19-15-22)27(24)32(41)39(26)25-10-4-3-5-11-25/h3-11,16-17,20-22H,14-15,18-19H2,1-2H3,(H2,33,36)(H,35,40)/t21-/m0/s1.

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

2-amino-N-[(1S)-1-[8-[2-(1-methylpiperidin-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 545.65 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[8-[2-(1-methylpiperidin-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118004026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).