3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline

C43H41F2N9O13P2S2 — CID 159227672

IUPAC3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.N#Cc1ccc(F)cc1-c1cnc(N)c(C(=O)O)n1
InChIInChI=1S/C22H20FN4O6PS.C12H7FN4O2.C9H14NO5PS/c1-32-34(29,33-2)13-35(30,31)17-7-3-14(4-8-17)9-20(28)21-22(25)26-12-19(27-21)18-10-16(23)6-5-15(18)11-24;13-7-2-1-6(4-14)8(3-7)9-5-16-11(15)10(17-9)12(18)19;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9/h3-8,10,12H,9,13H2,1-2H3,(H2,25,26);1-3,5H,(H2,15,16)(H,18,19);3-6H,7,10H2,1-2H3
InChIKeyKSMOKBJCFYEWLR-UHFFFAOYSA-N
MW1055.93 g/mol
LogP6.30
Rot. Bonds16

About 3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline

3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline (PubChem CID 159227672) has the molecular formula C43H41F2N9O13P2S2 and a molecular weight of 1055.93 g/mol. Its IUPAC name is 3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline
PubChem CID159227672
Molecular FormulaC43H41F2N9O13P2S2
Molecular Weight1055.93 g/mol
Exact Mass1055.17
IUPAC Name3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline
SMILESCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.N#Cc1ccc(F)cc1-c1cnc(N)c(C(=O)O)n1
InChIInChI=1S/C22H20FN4O6PS.C12H7FN4O2.C9H14NO5PS/c1-32-34(29,33-2)13-35(30,31)17-7-3-14(4-8-17)9-20(28)21-22(25)26-12-19(27-21)18-10-16(23)6-5-15(18)11-24;13-7-2-1-6(4-14)8(3-7)9-5-16-11(15)10(17-9)12(18)19;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9/h3-8,10,12H,9,13H2,1-2H3,(H2,25,26);1-3,5H,(H2,15,16)(H,18,19);3-6H,7,10H2,1-2H3
InChIKeyKSMOKBJCFYEWLR-UHFFFAOYSA-N
XLogP6.30
TPSA370.91 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.93
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-[4-[3-[[4-[[3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylamino]-3-oxopropyl]phenyl]-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]pyrazine-2-carboxamide
CID 156817011
2-[5-Amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile
CID 157269856
3-Amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid
CID 157296565
2-[5-Amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile
CID 158625101
3-Amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline
CID 160262717
3-Amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline
CID 157187430
Magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide
CID 157209669
1-(3-Amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 157269854
3-Amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(2-chloro-5-fluorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline
CID 157283938
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide
CID 157289385
4-Amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide
CID 157328397
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-(diethoxyphosphorylmethylsulfonyl)aniline
CID 157614843

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline?
The IUPAC name of 3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline (CID 159227672) is 3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline.
What is the SMILES notation for 3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline?
The canonical SMILES for 3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline is COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.N#Cc1ccc(F)cc1-c1cnc(N)c(C(=O)O)n1.
What is the InChIKey of 3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline?
The InChIKey is KSMOKBJCFYEWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN4O6PS.C12H7FN4O2.C9H14NO5PS/c1-32-34(29,33-2)13-35(30,31)17-7-3-14(4-8-17)9-20(28)21-22(25)26-12-19(27-21)18-10-16(23)6-5-15(18)11-24;13-7-2-1-6(4-14)8(3-7)9-5-16-11(15)10(17-9)12(18)19;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9/h3-8,10,12H,9,13H2,1-2H3,(H2,25,26);1-3,5H,(H2,15,16)(H,18,19);3-6H,7,10H2,1-2H3.
What are the key properties of 3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline?
3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline has a molecular weight of 1055.93 g/mol, XLogP of 6.30, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2-cyano-5-fluorophenyl)pyrazine-2-carboxylic acid;2-[5-amino-6-[2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-(dimethoxyphosphorylmethylsulfonyl)aniline is sourced from PubChem (CID 159227672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).