1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone

C22H23FN3O6PS — CID 159807821

IUPAC1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OC
InChIInChI=1S/C22H23FN3O6PS/c1-14-4-7-16(8-5-14)18-12-25-22(24)21(26-18)19(27)11-15-6-9-20(17(23)10-15)34(29,30)13-33(28,31-2)32-3/h4-10,12H,11,13H2,1-3H3,(H2,24,25)
InChIKeyNKPYFXPTWZSMJJ-UHFFFAOYSA-N
MW507.48 g/mol
LogP3.82
Rot. Bonds9

About 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone

1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone (PubChem CID 159807821) has the molecular formula C22H23FN3O6PS and a molecular weight of 507.48 g/mol. Its IUPAC name is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone
PubChem CID159807821
Molecular FormulaC22H23FN3O6PS
Molecular Weight507.48 g/mol
Exact Mass507.10
IUPAC Name1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OC
InChIInChI=1S/C22H23FN3O6PS/c1-14-4-7-16(8-5-14)18-12-25-22(24)21(26-18)19(27)11-15-6-9-20(17(23)10-15)34(29,30)13-33(28,31-2)32-3/h4-10,12H,11,13H2,1-3H3,(H2,24,25)
InChIKeyNKPYFXPTWZSMJJ-UHFFFAOYSA-N
XLogP3.82
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone?
The IUPAC name of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone (CID 159807821) is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone is COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F)OC.
What is the InChIKey of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone?
The InChIKey is NKPYFXPTWZSMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN3O6PS/c1-14-4-7-16(8-5-14)18-12-25-22(24)21(26-18)19(27)11-15-6-9-20(17(23)10-15)34(29,30)13-33(28,31-2)32-3/h4-10,12H,11,13H2,1-3H3,(H2,24,25).
What are the key properties of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone?
1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone has a molecular weight of 507.48 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]ethanone is sourced from PubChem (CID 159807821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).