3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide

C21H22FN4O6PS — CID 156817243

IUPAC3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3C)cnc2N)cc1)OC
InChIInChI=1S/C21H22FN4O6PS/c1-13-4-5-14(22)10-17(13)18-11-24-20(23)19(26-18)21(27)25-15-6-8-16(9-7-15)34(29,30)12-33(28,31-2)32-3/h4-11H,12H2,1-3H3,(H2,23,24)(H,25,27)
InChIKeyGPMQJMQGGUZPHL-UHFFFAOYSA-N
MW508.47 g/mol
LogP3.64
Rot. Bonds8

About 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide

3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide (PubChem CID 156817243) has the molecular formula C21H22FN4O6PS and a molecular weight of 508.47 g/mol. Its IUPAC name is 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide
PubChem CID156817243
Molecular FormulaC21H22FN4O6PS
Molecular Weight508.47 g/mol
Exact Mass508.10
IUPAC Name3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide
SMILESCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3C)cnc2N)cc1)OC
InChIInChI=1S/C21H22FN4O6PS/c1-13-4-5-14(22)10-17(13)18-11-24-20(23)19(26-18)21(27)25-15-6-8-16(9-7-15)34(29,30)12-33(28,31-2)32-3/h4-11H,12H2,1-3H3,(H2,23,24)(H,25,27)
InChIKeyGPMQJMQGGUZPHL-UHFFFAOYSA-N
XLogP3.64
TPSA150.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 53.64
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

VE-821
CID 51000408
3-amino-6-(3-(methylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 46834572
3-Amino-6-[4-[[2-(dimethylamino)-1-methylethyl]sulfonyl]phenyl]-N-phenyl-2-pyrazinecarboxamide
CID 52915004
3-amino-6-(4-(methylsulfinyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937555
3-amino-6-(2-(methylsulfinyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937254
3-amino-6-(4-(ethylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937556
3-amino-6-(4-(isopropylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937557
3-amino-N-phenyl-6-(4-(propylsulfonyl)phenyl)pyrazine-2-carboxamide
CID 52937558
3-amino-6-(4-(sec-butylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937559
3-amino-6-(4-(tert-butylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937659
3-amino-6-(4-((4-hydroxybutan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937660
(R)-3-amino-N-phenyl-6-(4-((tetrahydrofuran-3-yl)sulfonyl)-phenyl)pyrazine-2-carboxamide
CID 52937661

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide (CID 156817243) is 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide is COP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3C)cnc2N)cc1)OC.
What is the InChIKey of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide?
The InChIKey is GPMQJMQGGUZPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN4O6PS/c1-13-4-5-14(22)10-17(13)18-11-24-20(23)19(26-18)21(27)25-15-6-8-16(9-7-15)34(29,30)12-33(28,31-2)32-3/h4-11H,12H2,1-3H3,(H2,23,24)(H,25,27).
What are the key properties of 3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide?
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 508.47 g/mol, XLogP of 3.64, 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-(5-fluoro-2-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 156817243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).