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

C28H24N9O3+ — CID 152816717

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

2-amino-N-[1-[4-oxo-5-[2-oxo-2-(1H-pyrazol-4-yl)ethyl]-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 152816717) has the molecular formula C28H24N9O3+ and a molecular weight of 534.56 g/mol. Its IUPAC name is 2-amino-N-[1-[4-oxo-5-[2-oxo-2-(1H-pyrazol-4-yl)ethyl]-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[4-oxo-5-[2-oxo-2-(1H-pyrazol-4-yl)ethyl]-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 152816717
• Molecular Formula: C28H24N9O3+
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-amino-N-[1-[4-oxo-5-[2-oxo-2-(1H-pyrazol-4-yl)ethyl]-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(CC(=O)c3cn[nH]c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H23N9O3/c1-16(33-27(39)23-24(29)35-36-12-6-11-30-26(23)36)25-34-20-10-5-7-17(13-21(38)18-14-31-32-15-18)22(20)28(40)37(25)19-8-3-2-4-9-19/h2-12,14-16H,13H2,1H3,(H4,29,31,32,33,35,38,39)/p+1
• InChIKey: JHYHCZVLMACEAY-UHFFFAOYSA-O
• XLogP: 2.07
• TPSA: 168.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-amino-N-[1-[4-oxo-5-[2-oxo-2-(1H-pyrazol-4-yl)ethyl]-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 152816717) is 2-amino-N-[1-[4-oxo-5-[2-oxo-2-(1H-pyrazol-4-yl)ethyl]-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-[4-oxo-5-[2-oxo-2-(1H-pyrazol-4-yl)ethyl]-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[4-oxo-5-[2-oxo-2-(1H-pyrazol-4-yl)ethyl]-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(CC(=O)c3cn[nH]c3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is JHYHCZVLMACEAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23N9O3/c1-16(33-27(39)23-24(29)35-36-12-6-11-30-26(23)36)25-34-20-10-5-7-17(13-21(38)18-14-31-32-15-18)22(20)28(40)37(25)19-8-3-2-4-9-19/h2-12,14-16H,13H2,1H3,(H4,29,31,32,33,35,38,39)/p+1.

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

2-amino-N-[1-[4-oxo-5-[2-oxo-2-(1H-pyrazol-4-yl)ethyl]-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 534.56 g/mol, XLogP of 2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[4-oxo-5-[2-oxo-2-(1H-pyrazol-4-yl)ethyl]-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 152816717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).