3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine

C24H22N8O3S — CID 146509286

About 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine

3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine (PubChem CID 146509286) has the molecular formula C24H22N8O3S and a molecular weight of 502.56 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine.

Molecular Properties

• Compound Name: 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine
• PubChem CID: 146509286
• Molecular Formula: C24H22N8O3S
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.15
• IUPAC Name: 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine
• SMILES: CCOc1cccc(-c2nc3ncc(NSc4ncccn4)nc3n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C24H22N8O3S/c1-4-35-19-11-5-8-15(28-19)22-30-21-23(32(22)20-16(33-2)9-6-10-17(20)34-3)29-18(14-27-21)31-36-24-25-12-7-13-26-24/h5-14H,4H2,1-3H3,(H,29,31)
• InChIKey: KLINPUWWQBEYRU-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 121.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine?

The IUPAC name of 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine (CID 146509286) is 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine.

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

The canonical SMILES for 3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine is CCOc1cccc(-c2nc3ncc(NSc4ncccn4)nc3n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is KLINPUWWQBEYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O3S/c1-4-35-19-11-5-8-15(28-19)22-30-21-23(32(22)20-16(33-2)9-6-10-17(20)34-3)29-18(14-27-21)31-36-24-25-12-7-13-26-24/h5-14H,4H2,1-3H3,(H,29,31).

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

3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine has a molecular weight of 502.56 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 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)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine is sourced from PubChem (CID 146509286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).