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

C30H26N9O2+ — CID 148732532

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

2-amino-N-[1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 148732532) has the molecular formula C30H26N9O2+ and a molecular weight of 544.60 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-(2,3-dimethylimidazol-4-yl)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-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 148732532
• Molecular Formula: C30H26N9O2+
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.22
• IUPAC Name: 2-amino-N-[1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• SMILES: Cc1ncc(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)[nH][n+]5cccnc45)n(-c4ccccc4)c(=O)c23)n1C
• InChI: InChI=1S/C30H25N9O2/c1-18(34-29(40)25-26(31)36-38-16-8-15-32-28(25)38)27-35-23-12-7-9-20(13-14-22-17-33-19(2)37(22)3)24(23)30(41)39(27)21-10-5-4-6-11-21/h4-12,15-18H,1-3H3,(H3,31,34,36,40)/p+1
• InChIKey: QDXDAVXEMDFZOS-UHFFFAOYSA-O
• XLogP: 2.36
• TPSA: 140.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	2.36
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-(2,3-dimethylimidazol-4-yl)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-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 148732532) is 2-amino-N-[1-[5-[2-(2,3-dimethylimidazol-4-yl)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-(2,3-dimethylimidazol-4-yl)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-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is Cc1ncc(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)[nH][n+]5cccnc45)n(-c4ccccc4)c(=O)c23)n1C.

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

The InChIKey is QDXDAVXEMDFZOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H25N9O2/c1-18(34-29(40)25-26(31)36-38-16-8-15-32-28(25)38)27-35-23-12-7-9-20(13-14-22-17-33-19(2)37(22)3)24(23)30(41)39(27)21-10-5-4-6-11-21/h4-12,15-18H,1-3H3,(H3,31,34,36,40)/p+1.

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

2-amino-N-[1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 544.60 g/mol, XLogP of 2.36, 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-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 148732532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).