2-amino-N-[1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H27N9O2 — CID 123625939

About 2-amino-N-[1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123625939) has the molecular formula C31H27N9O2 and a molecular weight of 557.62 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]-7-methylpyrazolo[1,5-a]pyrimidine-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]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123625939
• Molecular Formula: C31H27N9O2
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.23
• IUPAC Name: 2-amino-N-[1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ncc(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)nn5c(C)ccnc45)n(-c4ccccc4)c(=O)c23)n1C
• InChI: InChI=1S/C31H27N9O2/c1-18-15-16-33-29-26(27(32)37-40(18)29)30(41)35-19(2)28-36-24-12-8-9-21(13-14-23-17-34-20(3)38(23)4)25(24)31(42)39(28)22-10-6-5-7-11-22/h5-12,15-17,19H,1-4H3,(H2,32,37)(H,35,41)
• InChIKey: PHTWDDLWCPAJRF-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 138.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	3.25
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-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-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]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123625939) is 2-amino-N-[1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-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]-7-methylpyrazolo[1,5-a]pyrimidine-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]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ncc(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)nn5c(C)ccnc45)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]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is PHTWDDLWCPAJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N9O2/c1-18-15-16-33-29-26(27(32)37-40(18)29)30(41)35-19(2)28-36-24-12-8-9-21(13-14-23-17-34-20(3)38(23)4)25(24)31(42)39(28)22-10-6-5-7-11-22/h5-12,15-17,19H,1-4H3,(H2,32,37)(H,35,41).

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]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 557.62 g/mol, XLogP of 3.25, 4 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-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123625939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).