3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile

C23H18FN5S — CID 69320990

About 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile

3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile (PubChem CID 69320990) has the molecular formula C23H18FN5S and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile
• PubChem CID: 69320990
• Molecular Formula: C23H18FN5S
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.13
• IUPAC Name: 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile
• SMILES: CC(C)(C)Nc1c(-c2ccc(C#Cc3cc(C#N)ccc3F)s2)nc2cnccn12
• InChI: InChI=1S/C23H18FN5S/c1-23(2,3)28-22-21(27-20-14-26-10-11-29(20)22)19-9-7-17(30-19)6-5-16-12-15(13-25)4-8-18(16)24/h4,7-12,14,28H,1-3H3
• InChIKey: BMUNOLNUDXOUQE-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 66.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile?

The IUPAC name of 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile (CID 69320990) is 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile.

What is the SMILES notation for 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile?

The canonical SMILES for 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile is CC(C)(C)Nc1c(-c2ccc(C#Cc3cc(C#N)ccc3F)s2)nc2cnccn12.

What is the InChIKey of 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile?

The InChIKey is BMUNOLNUDXOUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5S/c1-23(2,3)28-22-21(27-20-14-26-10-11-29(20)22)19-9-7-17(30-19)6-5-16-12-15(13-25)4-8-18(16)24/h4,7-12,14,28H,1-3H3.

What are the key properties of 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile?

3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile has a molecular weight of 415.50 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[3-(tert-butylamino)imidazo[1,2-a]pyrazin-2-yl]thiophen-2-yl]ethynyl]-4-fluorobenzonitrile is sourced from PubChem (CID 69320990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).