2-amino-N-[1-[5-[2-(1-ethylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H32N8O2 — CID 123459557

About 2-amino-N-[1-[5-[2-(1-ethylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[5-[2-(1-ethylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123459557) has the molecular formula C32H32N8O2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-(1-ethylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[5-[2-(1-ethylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123459557
• Molecular Formula: C32H32N8O2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.26
• IUPAC Name: 2-amino-N-[1-[5-[2-(1-ethylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCN1CCC(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)CC1
• InChI: InChI=1S/C32H32N8O2/c1-3-38-19-15-22(16-20-38)13-14-23-9-7-12-25-26(23)32(42)40(24-10-5-4-6-11-24)29(36-25)21(2)35-31(41)27-28(33)37-39-18-8-17-34-30(27)39/h4-12,17-18,21-22H,3,15-16,19-20H2,1-2H3,(H2,33,37)(H,35,41)
• InChIKey: SCLOMVLYGDHDJE-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 123.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[5-[2-(1-ethylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[5-[2-(1-ethylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123459557) is 2-amino-N-[1-[5-[2-(1-ethylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[5-[2-(1-ethylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[5-[2-(1-ethylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCN1CCC(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)CC1.

What is the InChIKey of 2-amino-N-[1-[5-[2-(1-ethylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SCLOMVLYGDHDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O2/c1-3-38-19-15-22(16-20-38)13-14-23-9-7-12-25-26(23)32(42)40(24-10-5-4-6-11-24)29(36-25)21(2)35-31(41)27-28(33)37-39-18-8-17-34-30(27)39/h4-12,17-18,21-22H,3,15-16,19-20H2,1-2H3,(H2,33,37)(H,35,41).

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

2-amino-N-[1-[5-[2-(1-ethylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-[2-(1-ethylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123459557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).