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

C31H32N7O2+ — CID 149492851

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

2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 149492851) has the molecular formula C31H32N7O2+ and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-amino-N-[1-[5-(2-cyclohexylethenyl)-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-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 149492851
• Molecular Formula: C31H32N7O2+
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.26
• IUPAC Name: 2-amino-N-[1-[5-(2-cyclohexylethenyl)-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=CC3CCCCC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H31N7O2/c1-20(34-30(39)26-27(32)36-37-19-9-18-33-29(26)37)28-35-24-15-8-12-22(17-16-21-10-4-2-5-11-21)25(24)31(40)38(28)23-13-6-3-7-14-23/h3,6-9,12-21H,2,4-5,10-11H2,1H3,(H3,32,34,36,39)/p+1
• InChIKey: XQCYXNKLBCYZNJ-UHFFFAOYSA-O
• XLogP: 4.51
• TPSA: 122.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[5-(2-cyclohexylethenyl)-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-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 149492851) is 2-amino-N-[1-[5-(2-cyclohexylethenyl)-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-cyclohexylethenyl)-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-cyclohexylethenyl)-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=CC3CCCCC3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is XQCYXNKLBCYZNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H31N7O2/c1-20(34-30(39)26-27(32)36-37-19-9-18-33-29(26)37)28-35-24-15-8-12-22(17-16-21-10-4-2-5-11-21)25(24)31(40)38(28)23-13-6-3-7-14-23/h3,6-9,12-21H,2,4-5,10-11H2,1H3,(H3,32,34,36,39)/p+1.

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

2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 149492851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).