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

C31H27N9O2 — CID 118003893

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

2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003893) has the molecular formula C31H27N9O2 and a molecular weight of 557.62 g/mol. Its IUPAC name is 2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118003893
• Molecular Formula: C31H27N9O2
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.23
• IUPAC Name: 2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn(C)c(C)c1C#Cc1cccc2nc(C(C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C31H27N9O2/c1-18-23(20(3)38(4)36-18)15-14-21-10-8-13-24-25(21)31(42)40(22-11-6-5-7-12-22)28(35-24)19(2)34-30(41)26-27(32)37-39-17-9-16-33-29(26)39/h5-13,16-17,19H,1-4H3,(H2,32,37)(H,34,41)
• InChIKey: GFCHTNHQMWOPLX-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-[4-oxo-3-phenyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003893) is 2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn(C)c(C)c1C#Cc1cccc2nc(C(C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12.

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

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

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

2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[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-[4-oxo-3-phenyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).