[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium

C25H28F2N5O+ — CID 166890009

About [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium

[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium (PubChem CID 166890009) has the molecular formula C25H28F2N5O+ and a molecular weight of 452.53 g/mol. Its IUPAC name is [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium
• PubChem CID: 166890009
• Molecular Formula: C25H28F2N5O+
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.23
• IUPAC Name: [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C[N+](C)(C)C
• InChI: InChI=1S/C25H28F2N5O/c1-6-16-13-18(8-7-17(16)15-32(2,3)4)30-24-25-29-14-20(31(25)12-11-28-24)19-9-10-21(33-5)23(27)22(19)26/h7-14H,6,15H2,1-5H3,(H,28,30)/q+1
• InChIKey: JKKAYPNPUJSPDR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 51.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium?

The IUPAC name of [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium (CID 166890009) is [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium.

What is the SMILES notation for [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium?

The canonical SMILES for [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C[N+](C)(C)C.

What is the InChIKey of [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium?

The InChIKey is JKKAYPNPUJSPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N5O/c1-6-16-13-18(8-7-17(16)15-32(2,3)4)30-24-25-29-14-20(31(25)12-11-28-24)19-9-10-21(33-5)23(27)22(19)26/h7-14H,6,15H2,1-5H3,(H,28,30)/q+1.

What are the key properties of [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium?

[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium has a molecular weight of 452.53 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]methyl-trimethylazanium is sourced from PubChem (CID 166890009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).