5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine

C28H26ClFN6O3S — CID 146509513

About 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine

5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine (PubChem CID 146509513) has the molecular formula C28H26ClFN6O3S and a molecular weight of 581.07 g/mol. Its IUPAC name is 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine.

Molecular Properties

• Compound Name: 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine
• PubChem CID: 146509513
• Molecular Formula: C28H26ClFN6O3S
• Molecular Weight: 581.07 g/mol
• Exact Mass: 580.15
• IUPAC Name: 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine
• SMILES: CCOc1cccc(-c2nc3nc(Cl)c(NSCc4ccc(C)c(F)c4)nc3n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C28H26ClFN6O3S/c1-5-39-22-11-6-8-19(31-22)27-34-26-28(36(27)23-20(37-3)9-7-10-21(23)38-4)33-25(24(29)32-26)35-40-15-17-13-12-16(2)18(30)14-17/h6-14H,5,15H2,1-4H3,(H,33,35)
• InChIKey: CNIVKGWWTRADSI-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 96.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.07
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine?

The IUPAC name of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine (CID 146509513) is 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine.

What is the SMILES notation for 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine?

The canonical SMILES for 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine is CCOc1cccc(-c2nc3nc(Cl)c(NSCc4ccc(C)c(F)c4)nc3n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine?

The InChIKey is CNIVKGWWTRADSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O3S/c1-5-39-22-11-6-8-19(31-22)27-34-26-28(36(27)23-20(37-3)9-7-10-21(23)38-4)33-25(24(29)32-26)35-40-15-17-13-12-16(2)18(30)14-17/h6-14H,5,15H2,1-4H3,(H,33,35).

What are the key properties of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine?

5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine has a molecular weight of 581.07 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyrazin-6-amine is sourced from PubChem (CID 146509513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).