2-amino-N-[1-[5-[2-(6-methoxy-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H24N8O3 — CID 118004193

About 2-amino-N-[1-[5-[2-(6-methoxy-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[5-[2-(6-methoxy-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118004193) has the molecular formula C31H24N8O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118004193
• Molecular Formula: C31H24N8O3
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.20
• IUPAC Name: 2-amino-N-[1-[5-[2-(6-methoxy-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccc(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cn1
• InChI: InChI=1S/C31H24N8O3/c1-19(35-30(40)26-27(32)37-38-17-7-16-33-29(26)38)28-36-23-11-6-8-21(14-12-20-13-15-24(42-2)34-18-20)25(23)31(41)39(28)22-9-4-3-5-10-22/h3-11,13,15-19H,1-2H3,(H2,32,37)(H,35,40)
• InChIKey: MFLILWXAUUQZTI-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 142.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118004193) is 2-amino-N-[1-[5-[2-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cn1.

What is the InChIKey of 2-amino-N-[1-[5-[2-(6-methoxy-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is MFLILWXAUUQZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N8O3/c1-19(35-30(40)26-27(32)37-38-17-7-16-33-29(26)38)28-36-23-11-6-8-21(14-12-20-13-15-24(42-2)34-18-20)25(23)31(41)39(28)22-9-4-3-5-10-22/h3-11,13,15-19H,1-2H3,(H2,32,37)(H,35,40).

What are the key properties of 2-amino-N-[1-[5-[2-(6-methoxy-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[5-[2-(6-methoxy-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-[2-(6-methoxy-3-pyridinyl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118004193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).