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

C32H31N7O4S — CID 118032195

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

2-methyl-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 118032195) has the molecular formula C32H31N7O4S and a molecular weight of 609.71 g/mol. Its IUPAC name is 2-methyl-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-methyl-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: 118032195
• Molecular Formula: C32H31N7O4S
• Molecular Weight: 609.71 g/mol
• Exact Mass: 609.22
• IUPAC Name: 2-methyl-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)NC(C)c1nc2cccc(C#CC3CCN(S(C)(=O)=O)CC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H31N7O4S/c1-21-27(30-33-17-8-18-38(30)36-21)31(40)34-22(2)29-35-26-12-7-9-24(14-13-23-15-19-37(20-16-23)44(3,42)43)28(26)32(41)39(29)25-10-5-4-6-11-25/h4-12,17-18,22-23H,15-16,19-20H2,1-3H3,(H,34,40)
• InChIKey: UIXQCRMNBNNOAX-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 131.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.71
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-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-methyl-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032195) is 2-methyl-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-methyl-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-methyl-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)NC(C)c1nc2cccc(C#CC3CCN(S(C)(=O)=O)CC3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-methyl-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 UIXQCRMNBNNOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O4S/c1-21-27(30-33-17-8-18-38(30)36-21)31(40)34-22(2)29-35-26-12-7-9-24(14-13-23-15-19-37(20-16-23)44(3,42)43)28(26)32(41)39(29)25-10-5-4-6-11-25/h4-12,17-18,22-23H,15-16,19-20H2,1-3H3,(H,34,40).

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

2-methyl-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 609.71 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-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 118032195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).