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

C22H24N3O6PS — CID 157064246

IUPAC1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1)OC
InChIInChI=1S/C22H24N3O6PS/c1-15-4-8-17(9-5-15)19-13-24-22(23)21(25-19)20(26)12-16-6-10-18(11-7-16)33(28,29)14-32(27,30-2)31-3/h4-11,13H,12,14H2,1-3H3,(H2,23,24)
InChIKeyNVNGOQTXIPFCJV-UHFFFAOYSA-N
MW489.49 g/mol
LogP3.68
Rot. Bonds9

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

1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone (PubChem CID 157064246) has the molecular formula C22H24N3O6PS and a molecular weight of 489.49 g/mol. Its IUPAC name is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
PubChem CID157064246
Molecular FormulaC22H24N3O6PS
Molecular Weight489.49 g/mol
Exact Mass489.11
IUPAC Name1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1)OC
InChIInChI=1S/C22H24N3O6PS/c1-15-4-8-17(9-5-15)19-13-24-22(23)21(25-19)20(26)12-16-6-10-18(11-7-16)33(28,29)14-32(27,30-2)31-3/h4-11,13H,12,14H2,1-3H3,(H2,23,24)
InChIKeyNVNGOQTXIPFCJV-UHFFFAOYSA-N
XLogP3.68
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one
CID 146258057
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
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816954

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone (CID 157064246) is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone is COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1)OC.
What is the InChIKey of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
The InChIKey is NVNGOQTXIPFCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N3O6PS/c1-15-4-8-17(9-5-15)19-13-24-22(23)21(25-19)20(26)12-16-6-10-18(11-7-16)33(28,29)14-32(27,30-2)31-3/h4-11,13H,12,14H2,1-3H3,(H2,23,24).
What are the key properties of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone?
1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone has a molecular weight of 489.49 g/mol, XLogP of 3.68, 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)phenyl]ethanone is sourced from PubChem (CID 157064246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).