3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine

C26H24FN7O3S — CID 146509501

About 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine

3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine (PubChem CID 146509501) has the molecular formula C26H24FN7O3S and a molecular weight of 533.59 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine.

Molecular Properties

• Compound Name: 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine
• PubChem CID: 146509501
• Molecular Formula: C26H24FN7O3S
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.16
• IUPAC Name: 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine
• SMILES: CCOc1cccc(-c2nc3ncc(NSCc4ccc(F)cn4)nc3n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C26H24FN7O3S/c1-4-37-22-10-5-7-18(30-22)25-32-24-26(34(25)23-19(35-2)8-6-9-20(23)36-3)31-21(14-29-24)33-38-15-17-12-11-16(27)13-28-17/h5-14H,4,15H2,1-3H3,(H,31,33)
• InChIKey: MANVIMRGQJIEAF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 109.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine?

The IUPAC name of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine (CID 146509501) is 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine.

What is the SMILES notation for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine?

The canonical SMILES for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine is CCOc1cccc(-c2nc3ncc(NSCc4ccc(F)cn4)nc3n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine?

The InChIKey is MANVIMRGQJIEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O3S/c1-4-37-22-10-5-7-18(30-22)25-32-24-26(34(25)23-19(35-2)8-6-9-20(23)36-3)31-21(14-29-24)33-38-15-17-12-11-16(27)13-28-17/h5-14H,4,15H2,1-3H3,(H,31,33).

What are the key properties of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine?

3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine has a molecular weight of 533.59 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine is sourced from PubChem (CID 146509501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).