3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine

C26H24FN7O5S — CID 165098917

About 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine

3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine (PubChem CID 165098917) has the molecular formula C26H24FN7O5S and a molecular weight of 565.59 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine.

Molecular Properties

• Compound Name: 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine
• PubChem CID: 165098917
• Molecular Formula: C26H24FN7O5S
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.15
• IUPAC Name: 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine
• SMILES: CCOc1cccc(-c2nc3ncc(CS(=O)(=O)Cc4ncc(F)cn4)nc3n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C26H24FN7O5S/c1-4-39-22-10-5-7-18(32-22)25-33-24-26(34(25)23-19(37-2)8-6-9-20(23)38-3)31-17(13-30-24)14-40(35,36)15-21-28-11-16(27)12-29-21/h5-13H,4,14-15H2,1-3H3
• InChIKey: XZLSKBZWPZSAGO-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 144.10 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine?

The IUPAC name of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine (CID 165098917) is 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine.

What is the SMILES notation for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine?

The canonical SMILES for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine is CCOc1cccc(-c2nc3ncc(CS(=O)(=O)Cc4ncc(F)cn4)nc3n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine?

The InChIKey is XZLSKBZWPZSAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O5S/c1-4-39-22-10-5-7-18(32-22)25-33-24-26(34(25)23-19(37-2)8-6-9-20(23)38-3)31-17(13-30-24)14-40(35,36)15-21-28-11-16(27)12-29-21/h5-13H,4,14-15H2,1-3H3.

What are the key properties of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine?

3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine has a molecular weight of 565.59 g/mol, XLogP of 3.34, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine is sourced from PubChem (CID 165098917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).