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

C34H27N8O2+ — CID 157068233

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

2-methyl-N-[(1R)-1-[5-[2-(1-methylpyrazolo[1,5-a]pyridin-1-ium-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 157068233) has the molecular formula C34H27N8O2+ and a molecular weight of 579.64 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[5-[2-(1-methylpyrazolo[1,5-a]pyridin-1-ium-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1R)-1-[5-[2-(1-methylpyrazolo[1,5-a]pyridin-1-ium-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 157068233
• Molecular Formula: C34H27N8O2+
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.23
• IUPAC Name: 2-methyl-N-[(1R)-1-[5-[2-(1-methylpyrazolo[1,5-a]pyridin-1-ium-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@H](C)c1nc2cccc(C#Cc3c[n+](C)n4ccccc34)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C34H26N8O2/c1-22-29(32-35-18-10-19-40(32)38-22)33(43)36-23(2)31-37-27-14-9-11-24(30(27)34(44)42(31)26-12-5-4-6-13-26)16-17-25-21-39(3)41-20-8-7-15-28(25)41/h4-15,18-21,23H,1-3H3/p+1/t23-/m1/s1
• InChIKey: BFVGOUCJEHFRLV-HSZRJFAPSA-O
• XLogP: 3.70
• TPSA: 102.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[5-[2-(1-methylpyrazolo[1,5-a]pyridin-1-ium-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[(1R)-1-[5-[2-(1-methylpyrazolo[1,5-a]pyridin-1-ium-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157068233) is 2-methyl-N-[(1R)-1-[5-[2-(1-methylpyrazolo[1,5-a]pyridin-1-ium-3-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-[(1R)-1-[5-[2-(1-methylpyrazolo[1,5-a]pyridin-1-ium-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[(1R)-1-[5-[2-(1-methylpyrazolo[1,5-a]pyridin-1-ium-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@H](C)c1nc2cccc(C#Cc3c[n+](C)n4ccccc34)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-methyl-N-[(1R)-1-[5-[2-(1-methylpyrazolo[1,5-a]pyridin-1-ium-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BFVGOUCJEHFRLV-HSZRJFAPSA-O. The full InChI is InChI=1S/C34H26N8O2/c1-22-29(32-35-18-10-19-40(32)38-22)33(43)36-23(2)31-37-27-14-9-11-24(30(27)34(44)42(31)26-12-5-4-6-13-26)16-17-25-21-39(3)41-20-8-7-15-28(25)41/h4-15,18-21,23H,1-3H3/p+1/t23-/m1/s1.

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

2-methyl-N-[(1R)-1-[5-[2-(1-methylpyrazolo[1,5-a]pyridin-1-ium-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 579.64 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1R)-1-[5-[2-(1-methylpyrazolo[1,5-a]pyridin-1-ium-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 157068233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).