N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride

C22H20ClFN4S — CID 69322336

About N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride

N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride (PubChem CID 69322336) has the molecular formula C22H20ClFN4S and a molecular weight of 426.95 g/mol. Its IUPAC name is N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride.

Molecular Properties

• Compound Name: N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride
• PubChem CID: 69322336
• Molecular Formula: C22H20ClFN4S
• Molecular Weight: 426.95 g/mol
• Exact Mass: 426.11
• IUPAC Name: N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride
• SMILES: CC(C)(C)Nc1c(-c2ccc(C#Cc3ccccc3F)s2)nc2cnccn12.Cl
• InChI: InChI=1S/C22H19FN4S.ClH/c1-22(2,3)26-21-20(25-19-14-24-12-13-27(19)21)18-11-10-16(28-18)9-8-15-6-4-5-7-17(15)23;/h4-7,10-14,26H,1-3H3;1H
• InChIKey: DXWHIOBGLFEZNJ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 42.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.95
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride?

The IUPAC name of N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride (CID 69322336) is N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride.

What is the SMILES notation for N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride?

The canonical SMILES for N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride is CC(C)(C)Nc1c(-c2ccc(C#Cc3ccccc3F)s2)nc2cnccn12.Cl.

What is the InChIKey of N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride?

The InChIKey is DXWHIOBGLFEZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4S.ClH/c1-22(2,3)26-21-20(25-19-14-24-12-13-27(19)21)18-11-10-16(28-18)9-8-15-6-4-5-7-17(15)23;/h4-7,10-14,26H,1-3H3;1H.

What are the key properties of N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride?

N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride has a molecular weight of 426.95 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[5-[2-(2-fluorophenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride is sourced from PubChem (CID 69322336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).