3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline

C41H41Cl2F2N7O13P2S2 — CID 157283938

About 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline

3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline (PubChem CID 157283938) has the molecular formula C41H41Cl2F2N7O13P2S2 and a molecular weight of 1074.80 g/mol. Its IUPAC name is 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline.

Molecular Properties

• Compound Name: 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline
• PubChem CID: 157283938
• Molecular Formula: C41H41Cl2F2N7O13P2S2
• Molecular Weight: 1074.80 g/mol
• Exact Mass: 1073.10
• IUPAC Name: 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline
• SMILES: COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3Cl)cnc2N)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Nc1ncc(-c2cc(F)ccc2Cl)nc1C(=O)O
• InChI: InChI=1S/C21H20ClFN3O6PS.C11H7ClFN3O2.C9H14NO5PS/c1-31-33(28,32-2)12-34(29,30)15-6-3-13(4-7-15)9-19(27)20-21(24)25-11-18(26-20)16-10-14(23)5-8-17(16)22;12-7-2-1-5(13)3-6(7)8-4-15-10(14)9(16-8)11(17)18;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9/h3-8,10-11H,9,12H2,1-2H3,(H2,24,25);1-4H,(H2,14,15)(H,17,18);3-6H,7,10H2,1-2H3
• InChIKey: AZZSFPPALVOULT-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 323.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.80
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline?

The IUPAC name of 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline (CID 157283938) is 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline.

What is the SMILES notation for 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline?

The canonical SMILES for 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline is COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3Cl)cnc2N)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Nc1ncc(-c2cc(F)ccc2Cl)nc1C(=O)O.

What is the InChIKey of 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline?

The InChIKey is AZZSFPPALVOULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN3O6PS.C11H7ClFN3O2.C9H14NO5PS/c1-31-33(28,32-2)12-34(29,30)15-6-3-13(4-7-15)9-19(27)20-21(24)25-11-18(26-20)16-10-14(23)5-8-17(16)22;12-7-2-1-5(13)3-6(7)8-4-15-10(14)9(16-8)11(17)18;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9/h3-8,10-11H,9,12H2,1-2H3,(H2,24,25);1-4H,(H2,14,15)(H,17,18);3-6H,7,10H2,1-2H3.

What are the key properties of 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline?

3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline has a molecular weight of 1074.80 g/mol, XLogP of 7.86, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline is sourced from PubChem (CID 157283938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).