7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one

C26H19ClN4O2S — CID 155006971

About 7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one

7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one (PubChem CID 155006971) has the molecular formula C26H19ClN4O2S and a molecular weight of 486.98 g/mol. Its IUPAC name is 7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one.

Molecular Properties

• Compound Name: 7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one
• PubChem CID: 155006971
• Molecular Formula: C26H19ClN4O2S
• Molecular Weight: 486.98 g/mol
• Exact Mass: 486.09
• IUPAC Name: 7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one
• SMILES: Cc1cc(-c2nc3c(=O)c(CS(=O)c4ccccc4)c[nH]c3nc2-c2ccccc2)cc(Cl)n1
• InChI: InChI=1S/C26H19ClN4O2S/c1-16-12-18(13-21(27)29-16)23-22(17-8-4-2-5-9-17)31-26-24(30-23)25(32)19(14-28-26)15-34(33)20-10-6-3-7-11-20/h2-14H,15H2,1H3,(H,28,31,32)
• InChIKey: NYOYQVWGELTRAJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.98
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one?

The IUPAC name of 7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one (CID 155006971) is 7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one.

What is the SMILES notation for 7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one?

The canonical SMILES for 7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one is Cc1cc(-c2nc3c(=O)c(CS(=O)c4ccccc4)c[nH]c3nc2-c2ccccc2)cc(Cl)n1.

What is the InChIKey of 7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one?

The InChIKey is NYOYQVWGELTRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O2S/c1-16-12-18(13-21(27)29-16)23-22(17-8-4-2-5-9-17)31-26-24(30-23)25(32)19(14-28-26)15-34(33)20-10-6-3-7-11-20/h2-14H,15H2,1H3,(H,28,31,32).

What are the key properties of 7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one?

7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one has a molecular weight of 486.98 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one is sourced from PubChem (CID 155006971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).