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

C28H20N8O2S — CID 118004429

About 2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-2-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-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118004429) has the molecular formula C28H20N8O2S and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-2-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-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118004429
• Molecular Formula: C28H20N8O2S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.14
• IUPAC Name: 2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3nccs3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H20N8O2S/c1-17(32-27(37)23-24(29)34-35-15-6-13-31-26(23)35)25-33-20-10-5-7-18(11-12-21-30-14-16-39-21)22(20)28(38)36(25)19-8-3-2-4-9-19/h2-10,13-17H,1H3,(H2,29,34)(H,32,37)
• InChIKey: XFQBBMQOTKXIRC-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	3.36
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-thiazol-2-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-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118004429) is 2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-2-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-thiazol-2-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-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3nccs3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is XFQBBMQOTKXIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N8O2S/c1-17(32-27(37)23-24(29)34-35-15-6-13-31-26(23)35)25-33-20-10-5-7-18(11-12-21-30-14-16-39-21)22(20)28(38)36(25)19-8-3-2-4-9-19/h2-10,13-17H,1H3,(H2,29,34)(H,32,37).

What are the key properties of 2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-2-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-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 3.36, 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-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118004429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).