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

C29H20N6O3S — CID 121259976

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

2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259976) has the molecular formula C29H20N6O3S 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-5-yl)ethynyl]chromen-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-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259976
• Molecular Formula: C29H20N6O3S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.13
• IUPAC Name: 2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1oc2cccc(C#Cc3cncs3)c2c(=O)c1-c1ccccc1
• InChI: InChI=1S/C29H20N6O3S/c1-17(33-29(37)24-27(30)34-35-14-6-13-32-28(24)35)26-23(18-7-3-2-4-8-18)25(36)22-19(9-5-10-21(22)38-26)11-12-20-15-31-16-39-20/h2-10,13-17H,1H3,(H2,30,34)(H,33,37)
• InChIKey: FXQOIFNZKZIMPB-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 128.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-5-yl)ethynyl]chromen-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-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259976) is 2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-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-5-yl)ethynyl]chromen-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-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1oc2cccc(C#Cc3cncs3)c2c(=O)c1-c1ccccc1.

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

The InChIKey is FXQOIFNZKZIMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N6O3S/c1-17(33-29(37)24-27(30)34-35-14-6-13-32-28(24)35)26-23(18-7-3-2-4-8-18)25(36)22-19(9-5-10-21(22)38-26)11-12-20-15-31-16-39-20/h2-10,13-17H,1H3,(H2,30,34)(H,33,37).

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

2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).