5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine

C27H25ClN7O5S- — CID 174158567

About 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine

5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine (PubChem CID 174158567) has the molecular formula C27H25ClN7O5S- and a molecular weight of 595.06 g/mol. Its IUPAC name is 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine.

Molecular Properties

• Compound Name: 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine
• PubChem CID: 174158567
• Molecular Formula: C27H25ClN7O5S-
• Molecular Weight: 595.06 g/mol
• Exact Mass: 594.13
• IUPAC Name: 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine
• SMILES: CCOc1cccc(-c2nc3nc(Cl)c(C(NS(=O)[O-])c4ccc(C)cn4)nc3n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C27H26ClN7O5S/c1-5-40-20-11-6-8-17(30-20)26-33-25-27(35(26)23-18(38-3)9-7-10-19(23)39-4)31-22(24(28)32-25)21(34-41(36)37)16-13-12-15(2)14-29-16/h6-14,21,34H,5H2,1-4H3,(H,36,37)/p-1
• InChIKey: CERKAPKKGWMBKN-UHFFFAOYSA-M
• XLogP: 4.12
• TPSA: 149.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.06
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine?

The IUPAC name of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine (CID 174158567) is 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine.

What is the SMILES notation for 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine?

The canonical SMILES for 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine is CCOc1cccc(-c2nc3nc(Cl)c(C(NS(=O)[O-])c4ccc(C)cn4)nc3n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine?

The InChIKey is CERKAPKKGWMBKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26ClN7O5S/c1-5-40-20-11-6-8-17(30-20)26-33-25-27(35(26)23-18(38-3)9-7-10-19(23)39-4)31-22(24(28)32-25)21(34-41(36)37)16-13-12-15(2)14-29-16/h6-14,21,34H,5H2,1-4H3,(H,36,37)/p-1.

What are the key properties of 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine?

5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine has a molecular weight of 595.06 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(5-methyl-2-pyridinyl)-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine is sourced from PubChem (CID 174158567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).