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

C21H21FN3O6PS — CID 158506548

IUPAC1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(F)cc3)cnc2N)cc1)OC
InChIInChI=1S/C21H21FN3O6PS/c1-30-32(27,31-2)13-33(28,29)17-9-3-14(4-10-17)11-19(26)20-21(23)24-12-18(25-20)15-5-7-16(22)8-6-15/h3-10,12H,11,13H2,1-2H3,(H2,23,24)
InChIKeyKJYFCFFUGUWLHK-UHFFFAOYSA-N
MW493.45 g/mol
LogP3.51
Rot. Bonds9

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

1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone (PubChem CID 158506548) has the molecular formula C21H21FN3O6PS and a molecular weight of 493.45 g/mol. Its IUPAC name is 1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
PubChem CID158506548
Molecular FormulaC21H21FN3O6PS
Molecular Weight493.45 g/mol
Exact Mass493.09
IUPAC Name1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(F)cc3)cnc2N)cc1)OC
InChIInChI=1S/C21H21FN3O6PS/c1-30-32(27,31-2)13-33(28,29)17-9-3-14(4-10-17)11-19(26)20-21(23)24-12-18(25-20)15-5-7-16(22)8-6-15/h3-10,12H,11,13H2,1-2H3,(H2,23,24)
InChIKeyKJYFCFFUGUWLHK-UHFFFAOYSA-N
XLogP3.51
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

VE-821
CID 51000408
6-(4-methylsulfonylphenyl)-N-phenyl-3-(sulfamoylamino)pyrazine-2-carboxamide
CID 121382833
(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one
CID 121399769
(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one
CID 146258055
3-[5-amino-6-(4-fluorobenzoyl)pyrazin-2-yl]-N-(2-methoxyethyl)benzenesulfonamide
CID 57875778
3-[5-amino-6-(4-fluorobenzoyl)pyrazin-2-yl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 89591963
1-[4-(3-Amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one
CID 134216153
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816663
3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816699
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide
CID 156816771
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide
CID 156816802
3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816894

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone (CID 158506548) is 1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone is COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(F)cc3)cnc2N)cc1)OC.
What is the InChIKey of 1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The InChIKey is KJYFCFFUGUWLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN3O6PS/c1-30-32(27,31-2)13-33(28,29)17-9-3-14(4-10-17)11-19(26)20-21(23)24-12-18(25-20)15-5-7-16(22)8-6-15/h3-10,12H,11,13H2,1-2H3,(H2,23,24).
What are the key properties of 1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone has a molecular weight of 493.45 g/mol, XLogP of 3.51, 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-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 158506548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).