3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide

C22H25N4O6PS — CID 156816986

IUPAC3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3C)cnc2N)cc1)OC
InChIInChI=1S/C22H25N4O6PS/c1-14-5-10-18(15(2)11-14)19-12-24-21(23)20(26-19)22(27)25-16-6-8-17(9-7-16)34(29,30)13-33(28,31-3)32-4/h5-12H,13H2,1-4H3,(H2,23,24)(H,25,27)
InChIKeyALFPOBPJCZRWSZ-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.81
Rot. Bonds8

About 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide

3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide (PubChem CID 156816986) has the molecular formula C22H25N4O6PS and a molecular weight of 504.51 g/mol. Its IUPAC name is 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide
PubChem CID156816986
Molecular FormulaC22H25N4O6PS
Molecular Weight504.51 g/mol
Exact Mass504.12
IUPAC Name3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3C)cnc2N)cc1)OC
InChIInChI=1S/C22H25N4O6PS/c1-14-5-10-18(15(2)11-14)19-12-24-21(23)20(26-19)22(27)25-16-6-8-17(9-7-16)34(29,30)13-33(28,31-3)32-4/h5-12H,13H2,1-4H3,(H2,23,24)(H,25,27)
InChIKeyALFPOBPJCZRWSZ-UHFFFAOYSA-N
XLogP3.81
TPSA150.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 159017169
[4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid
CID 175401281
3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 159494311
[4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681364
[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681391
N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 159066213
1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 157187431
[4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid
CID 175401275
3-amino-6-(2-methoxyphenyl)-N-phenylpyrazine-2-carboxamide
CID 52937257
3-amino-N-[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;ethane
CID 156817126
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-chlorophenyl)pyrazine-2-carboxamide
CID 156816991
ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate
CID 156817291

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide (CID 156816986) is 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide is COP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3C)cnc2N)cc1)OC.
What is the InChIKey of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide?
The InChIKey is ALFPOBPJCZRWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N4O6PS/c1-14-5-10-18(15(2)11-14)19-12-24-21(23)20(26-19)22(27)25-16-6-8-17(9-7-16)34(29,30)13-33(28,31-3)32-4/h5-12H,13H2,1-4H3,(H2,23,24)(H,25,27).
What are the key properties of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide?
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 156816986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).