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

C27H24N7O3+ — CID 163636751

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

2-amino-N-[1-[5-(3-methoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 163636751) has the molecular formula C27H24N7O3+ and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-amino-N-[1-[5-(3-methoxyprop-1-ynyl)-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-(3-methoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 163636751
• Molecular Formula: C27H24N7O3+
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.19
• IUPAC Name: 2-amino-N-[1-[5-(3-methoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• SMILES: COCC#Cc1cccc2nc(C(C)NC(=O)c3c(N)[nH][n+]4cccnc34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C27H23N7O3/c1-17(30-26(35)22-23(28)32-33-15-8-14-29-25(22)33)24-31-20-13-6-9-18(10-7-16-37-2)21(20)27(36)34(24)19-11-4-3-5-12-19/h3-6,8-9,11-15,17H,16H2,1-2H3,(H3,28,30,32,35)/p+1
• InChIKey: DOBIQGJTMBTGSW-UHFFFAOYSA-O
• XLogP: 1.92
• TPSA: 132.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3-methoxyprop-1-ynyl)-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-(3-methoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 163636751) is 2-amino-N-[1-[5-(3-methoxyprop-1-ynyl)-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-(3-methoxyprop-1-ynyl)-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-(3-methoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is COCC#Cc1cccc2nc(C(C)NC(=O)c3c(N)[nH][n+]4cccnc34)n(-c3ccccc3)c(=O)c12.

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

The InChIKey is DOBIQGJTMBTGSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23N7O3/c1-17(30-26(35)22-23(28)32-33-15-8-14-29-25(22)33)24-31-20-13-6-9-18(10-7-16-37-2)21(20)27(36)34(24)19-11-4-3-5-12-19/h3-6,8-9,11-15,17H,16H2,1-2H3,(H3,28,30,32,35)/p+1.

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

2-amino-N-[1-[5-(3-methoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-(3-methoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 163636751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).