1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone

C24H27FN3O6PS — CID 158355385

IUPAC1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone
SMILESCCOP(=O)(OCC)C(F)S(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/C24H27FN3O6PS/c1-4-33-35(30,34-5-2)24(25)36(31,32)19-12-8-17(9-13-19)14-21(29)22-23(26)27-15-20(28-22)18-10-6-16(3)7-11-18/h6-13,15,24H,4-5,14H2,1-3H3,(H2,26,27)
InChIKeyGSURJCCCDDVGJJ-UHFFFAOYSA-N
MW535.53 g/mol
LogP4.75
Rot. Bonds11

About 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone

1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone (PubChem CID 158355385) has the molecular formula C24H27FN3O6PS and a molecular weight of 535.53 g/mol. Its IUPAC name is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone
PubChem CID158355385
Molecular FormulaC24H27FN3O6PS
Molecular Weight535.53 g/mol
Exact Mass535.13
IUPAC Name1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone
SMILESCCOP(=O)(OCC)C(F)S(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/C24H27FN3O6PS/c1-4-33-35(30,34-5-2)24(25)36(31,32)19-12-8-17(9-13-19)14-21(29)22-23(26)27-15-20(28-22)18-10-6-16(3)7-11-18/h6-13,15,24H,4-5,14H2,1-3H3,(H2,26,27)
InChIKeyGSURJCCCDDVGJJ-UHFFFAOYSA-N
XLogP4.75
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 54.75
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

(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
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156817046
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 156817086

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone (CID 158355385) is 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone is CCOP(=O)(OCC)C(F)S(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.
What is the InChIKey of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone?
The InChIKey is GSURJCCCDDVGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN3O6PS/c1-4-33-35(30,34-5-2)24(25)36(31,32)19-12-8-17(9-13-19)14-21(29)22-23(26)27-15-20(28-22)18-10-6-16(3)7-11-18/h6-13,15,24H,4-5,14H2,1-3H3,(H2,26,27).
What are the key properties of 1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone?
1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone has a molecular weight of 535.53 g/mol, XLogP of 4.75, 11 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-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]ethanone is sourced from PubChem (CID 158355385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).