3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline

C41H43F2N7O13P2S2 — CID 158506547

IUPAC3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(F)cc3)cnc2N)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Nc1ncc(-c2ccc(F)cc2)nc1C(=O)O
InChIInChI=1S/C21H21FN3O6PS.C11H8FN3O2.C9H14NO5PS/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;12-7-3-1-6(2-4-7)8-5-14-10(13)9(15-8)11(16)17;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9/h3-10,12H,11,13H2,1-2H3,(H2,23,24);1-5H,(H2,13,14)(H,16,17);3-6H,7,10H2,1-2H3
InChIKeyHKNNPPWEEXCZCG-UHFFFAOYSA-N
MW1005.91 g/mol
LogP6.56
Rot. Bonds16

About 3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline

3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline (PubChem CID 158506547) has the molecular formula C41H43F2N7O13P2S2 and a molecular weight of 1005.91 g/mol. Its IUPAC name is 3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline
PubChem CID158506547
Molecular FormulaC41H43F2N7O13P2S2
Molecular Weight1005.91 g/mol
Exact Mass1005.18
IUPAC Name3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(F)cc3)cnc2N)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Nc1ncc(-c2ccc(F)cc2)nc1C(=O)O
InChIInChI=1S/C21H21FN3O6PS.C11H8FN3O2.C9H14NO5PS/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;12-7-3-1-6(2-4-7)8-5-14-10(13)9(15-8)11(16)17;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9/h3-10,12H,11,13H2,1-2H3,(H2,23,24);1-5H,(H2,13,14)(H,16,17);3-6H,7,10H2,1-2H3
InChIKeyHKNNPPWEEXCZCG-UHFFFAOYSA-N
XLogP6.56
TPSA323.33 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.91
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline?
The IUPAC name of 3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline (CID 158506547) is 3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline.
What is the SMILES notation for 3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline?
The canonical SMILES for 3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline is COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(F)cc3)cnc2N)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Nc1ncc(-c2ccc(F)cc2)nc1C(=O)O.
What is the InChIKey of 3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline?
The InChIKey is HKNNPPWEEXCZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN3O6PS.C11H8FN3O2.C9H14NO5PS/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;12-7-3-1-6(2-4-7)8-5-14-10(13)9(15-8)11(16)17;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9/h3-10,12H,11,13H2,1-2H3,(H2,23,24);1-5H,(H2,13,14)(H,16,17);3-6H,7,10H2,1-2H3.
What are the key properties of 3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline?
3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline has a molecular weight of 1005.91 g/mol, XLogP of 6.56, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline is sourced from PubChem (CID 158506547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).