2-amino-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H30N8O4S — CID 118033264

About 2-amino-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118033264) has the molecular formula C31H30N8O4S and a molecular weight of 610.70 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118033264
• Molecular Formula: C31H30N8O4S
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.21
• IUPAC Name: 2-amino-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#CC3CCN(S(C)(=O)=O)CC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H30N8O4S/c1-20(34-30(40)26-27(32)36-38-17-7-16-33-29(26)38)28-35-24-11-6-8-22(13-12-21-14-18-37(19-15-21)44(2,42)43)25(24)31(41)39(28)23-9-4-3-5-10-23/h3-11,16-17,20-21H,14-15,18-19H2,1-2H3,(H2,32,36)(H,34,40)
• InChIKey: NPQIAVOMKXPQBV-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 157.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
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-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118033264) is 2-amino-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#CC3CCN(S(C)(=O)=O)CC3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is NPQIAVOMKXPQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O4S/c1-20(34-30(40)26-27(32)36-38-17-7-16-33-29(26)38)28-35-24-11-6-8-22(13-12-21-14-18-37(19-15-21)44(2,42)43)25(24)31(41)39(28)23-9-4-3-5-10-23/h3-11,16-17,20-21H,14-15,18-19H2,1-2H3,(H2,32,36)(H,34,40).

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

2-amino-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 610.70 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118033264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).