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

C30H25N9O2 — CID 118033267

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

2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118033267) has the molecular formula C30H25N9O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118033267
• Molecular Formula: C30H25N9O2
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.21
• IUPAC Name: 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H25N9O2/c1-3-22(35-29(40)25-26(31)36-38-16-8-15-32-28(25)38)27-34-23-12-7-9-20(14-13-19-17-33-37(2)18-19)24(23)30(41)39(27)21-10-5-4-6-11-21/h4-12,15-18,22H,3H2,1-2H3,(H2,31,36)(H,35,40)
• InChIKey: FOUKILAHFQWTIH-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 138.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	3.03
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-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118033267) is 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is FOUKILAHFQWTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N9O2/c1-3-22(35-29(40)25-26(31)36-38-16-8-15-32-28(25)38)27-34-23-12-7-9-20(14-13-19-17-33-37(2)18-19)24(23)30(41)39(27)21-10-5-4-6-11-21/h4-12,15-18,22H,3H2,1-2H3,(H2,31,36)(H,35,40).

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

2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 543.59 g/mol, XLogP of 3.03, 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-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118033267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).