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

C22H22ClN5S — CID 69322338

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

2-[5-[2-(3-aminophenyl)ethynyl]thiophen-2-yl]-N-tert-butylimidazo[1,2-a]pyrazin-3-amine;hydrochloride (PubChem CID 69322338) has the molecular formula C22H22ClN5S and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-[5-[2-(3-aminophenyl)ethynyl]thiophen-2-yl]-N-tert-butylimidazo[1,2-a]pyrazin-3-amine;hydrochloride.

Molecular Properties

• Compound Name: 2-[5-[2-(3-aminophenyl)ethynyl]thiophen-2-yl]-N-tert-butylimidazo[1,2-a]pyrazin-3-amine;hydrochloride
• PubChem CID: 69322338
• Molecular Formula: C22H22ClN5S
• Molecular Weight: 423.97 g/mol
• Exact Mass: 423.13
• IUPAC Name: 2-[5-[2-(3-aminophenyl)ethynyl]thiophen-2-yl]-N-tert-butylimidazo[1,2-a]pyrazin-3-amine;hydrochloride
• SMILES: CC(C)(C)Nc1c(-c2ccc(C#Cc3cccc(N)c3)s2)nc2cnccn12.Cl
• InChI: InChI=1S/C22H21N5S.ClH/c1-22(2,3)26-21-20(25-19-14-24-11-12-27(19)21)18-10-9-17(28-18)8-7-15-5-4-6-16(23)13-15;/h4-6,9-14,26H,23H2,1-3H3;1H
• InChIKey: LYAOCBGTFXEKGO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 68.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.97
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[2-(3-aminophenyl)ethynyl]thiophen-2-yl]-N-tert-butylimidazo[1,2-a]pyrazin-3-amine;hydrochloride (CID 69322338) is 2-[5-[2-(3-aminophenyl)ethynyl]thiophen-2-yl]-N-tert-butylimidazo[1,2-a]pyrazin-3-amine;hydrochloride.

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

The canonical SMILES for 2-[5-[2-(3-aminophenyl)ethynyl]thiophen-2-yl]-N-tert-butylimidazo[1,2-a]pyrazin-3-amine;hydrochloride is CC(C)(C)Nc1c(-c2ccc(C#Cc3cccc(N)c3)s2)nc2cnccn12.Cl.

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

The InChIKey is LYAOCBGTFXEKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5S.ClH/c1-22(2,3)26-21-20(25-19-14-24-11-12-27(19)21)18-10-9-17(28-18)8-7-15-5-4-6-16(23)13-15;/h4-6,9-14,26H,23H2,1-3H3;1H.

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

2-[5-[2-(3-aminophenyl)ethynyl]thiophen-2-yl]-N-tert-butylimidazo[1,2-a]pyrazin-3-amine;hydrochloride has a molecular weight of 423.97 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(3-aminophenyl)ethynyl]thiophen-2-yl]-N-tert-butylimidazo[1,2-a]pyrazin-3-amine;hydrochloride is sourced from PubChem (CID 69322338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).