2-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C31H25N8O3+ — CID 148875929

About 2-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

2-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 148875929) has the molecular formula C31H25N8O3+ and a molecular weight of 557.59 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 148875929
• Molecular Formula: C31H25N8O3+
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.20
• IUPAC Name: 2-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1nc2cccc(C#Cc3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H24N8O3/c1-19(34-30(41)26-27(32)36-38-17-7-16-33-29(26)38)28-35-23-11-6-8-21(14-12-20-13-15-24(40)37(2)18-20)25(23)31(42)39(28)22-9-4-3-5-10-22/h3-11,13,15-19H,1-2H3,(H3,32,34,36,41)/p+1
• InChIKey: ITRNSMZFACANAZ-UHFFFAOYSA-O
• XLogP: 2.02
• TPSA: 144.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
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-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 148875929) is 2-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1nc2cccc(C#Cc3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The InChIKey is ITRNSMZFACANAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H24N8O3/c1-19(34-30(41)26-27(32)36-38-17-7-16-33-29(26)38)28-35-23-11-6-8-21(14-12-20-13-15-24(40)37(2)18-20)25(23)31(42)39(28)22-9-4-3-5-10-22/h3-11,13,15-19H,1-2H3,(H3,32,34,36,41)/p+1.

What are the key properties of 2-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

2-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 557.59 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-[2-(1-methyl-6-oxo-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 148875929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).