1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine

C26H26N8O3S — CID 146509328

About 1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine

1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine (PubChem CID 146509328) has the molecular formula C26H26N8O3S and a molecular weight of 530.61 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine.

Molecular Properties

• Compound Name: 1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine
• PubChem CID: 146509328
• Molecular Formula: C26H26N8O3S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.18
• IUPAC Name: 1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine
• SMILES: CCOc1cccc(-c2nc3nc(NSCc4ncc(C)cn4)cnc3n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C26H26N8O3S/c1-5-37-22-11-6-8-17(30-22)25-32-24-26(34(25)23-18(35-3)9-7-10-19(23)36-4)29-14-20(31-24)33-38-15-21-27-12-16(2)13-28-21/h6-14H,5,15H2,1-4H3,(H,31,33)
• InChIKey: UKMQNIOXHXNCCG-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 121.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	4.65
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 1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine?

The IUPAC name of 1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine (CID 146509328) is 1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine.

What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine?

The canonical SMILES for 1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine is CCOc1cccc(-c2nc3nc(NSCc4ncc(C)cn4)cnc3n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine?

The InChIKey is UKMQNIOXHXNCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3S/c1-5-37-22-11-6-8-17(30-22)25-32-24-26(34(25)23-18(35-3)9-7-10-19(23)36-4)29-14-20(31-24)33-38-15-21-27-12-16(2)13-28-21/h6-14H,5,15H2,1-4H3,(H,31,33).

What are the key properties of 1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine?

1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine has a molecular weight of 530.61 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine is sourced from PubChem (CID 146509328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).