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

C47H57N7O9P2S2 — CID 158636164

IUPAC3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline
SMILESCCP(=O)(CC)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CCP(=O)(CC)CS(=O)(=O)c1ccc(N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C24H28N3O4PS.C12H11N3O2.C11H18NO3PS/c1-4-32(29,5-2)16-33(30,31)20-12-8-18(9-13-20)14-22(28)23-24(25)26-15-21(27-23)19-10-6-17(3)7-11-19;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-3-16(13,4-2)9-17(14,15)11-7-5-10(12)6-8-11/h6-13,15H,4-5,14,16H2,1-3H3,(H2,25,26);2-6H,1H3,(H2,13,14)(H,16,17);5-8H,3-4,9,12H2,1-2H3
InChIKeyHZULAKPVEZORNQ-UHFFFAOYSA-N
MW990.09 g/mol
LogP8.73
Rot. Bonds16

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

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline (PubChem CID 158636164) has the molecular formula C47H57N7O9P2S2 and a molecular weight of 990.09 g/mol. Its IUPAC name is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline
PubChem CID158636164
Molecular FormulaC47H57N7O9P2S2
Molecular Weight990.09 g/mol
Exact Mass989.31
IUPAC Name3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline
SMILESCCP(=O)(CC)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CCP(=O)(CC)CS(=O)(=O)c1ccc(N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C24H28N3O4PS.C12H11N3O2.C11H18NO3PS/c1-4-32(29,5-2)16-33(30,31)20-12-8-18(9-13-20)14-22(28)23-24(25)26-15-21(27-23)19-10-6-17(3)7-11-19;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-3-16(13,4-2)9-17(14,15)11-7-5-10(12)6-8-11/h6-13,15H,4-5,14,16H2,1-3H3,(H2,25,26);2-6H,1H3,(H2,13,14)(H,16,17);5-8H,3-4,9,12H2,1-2H3
InChIKeyHZULAKPVEZORNQ-UHFFFAOYSA-N
XLogP8.73
TPSA286.41 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.09
LogP ≤ 58.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline?
The IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline (CID 158636164) is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline.
What is the SMILES notation for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline?
The canonical SMILES for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline is CCP(=O)(CC)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.CCP(=O)(CC)CS(=O)(=O)c1ccc(N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.
What is the InChIKey of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline?
The InChIKey is HZULAKPVEZORNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N3O4PS.C12H11N3O2.C11H18NO3PS/c1-4-32(29,5-2)16-33(30,31)20-12-8-18(9-13-20)14-22(28)23-24(25)26-15-21(27-23)19-10-6-17(3)7-11-19;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-3-16(13,4-2)9-17(14,15)11-7-5-10(12)6-8-11/h6-13,15H,4-5,14,16H2,1-3H3,(H2,25,26);2-6H,1H3,(H2,13,14)(H,16,17);5-8H,3-4,9,12H2,1-2H3.
What are the key properties of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline?
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline has a molecular weight of 990.09 g/mol, XLogP of 8.73, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(diethylphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethylphosphorylmethylsulfonyl)aniline is sourced from PubChem (CID 158636164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).