[4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid

C20H21N4O6PS — CID 175401281

IUPAC[4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid
SMILESCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)OP(C)(=O)O)cc3)n2)c(C)c1
InChIInChI=1S/C20H21N4O6PS/c1-12-4-9-16(13(2)10-12)17-11-22-19(21)18(24-17)20(25)23-14-5-7-15(8-6-14)32(28,29)30-31(3,26)27/h4-11H,1-3H3,(H2,21,22)(H,23,25)(H,26,27)
InChIKeyOTLCYRKFRXHROB-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.12
Rot. Bonds6

About [4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid

[4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid (PubChem CID 175401281) has the molecular formula C20H21N4O6PS and a molecular weight of 476.45 g/mol. Its IUPAC name is [4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid.

Molecular Properties

Compound Name[4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid
PubChem CID175401281
Molecular FormulaC20H21N4O6PS
Molecular Weight476.45 g/mol
Exact Mass476.09
IUPAC Name[4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid
SMILESCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)OP(C)(=O)O)cc3)n2)c(C)c1
InChIInChI=1S/C20H21N4O6PS/c1-12-4-9-16(13(2)10-12)17-11-22-19(21)18(24-17)20(25)23-14-5-7-15(8-6-14)32(28,29)30-31(3,26)27/h4-11H,1-3H3,(H2,21,22)(H,23,25)(H,26,27)
InChIKeyOTLCYRKFRXHROB-UHFFFAOYSA-N
XLogP3.12
TPSA161.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide
CID 156816986
[4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid
CID 175401275
3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 159494311
1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 159017169
[4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681364
[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681391
3-amino-6-(2-methoxyphenyl)-N-phenylpyrazine-2-carboxamide
CID 52937257
3-amino-6-[4-[[(2R)-2-(3-fluoro-5-methylphenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-methylpyrazine-2-carboxamide
CID 158019577
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-chlorophenyl)pyrazine-2-carboxamide
CID 156816991
ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate
CID 156817291
3-amino-N-[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;ethane
CID 156817126
3-amino-6-(2-methylsulfinylphenyl)-N-phenylpyrazine-2-carboxamide
CID 52937254

Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid?
The IUPAC name of [4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid (CID 175401281) is [4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid.
What is the SMILES notation for [4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid?
The canonical SMILES for [4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid is Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)OP(C)(=O)O)cc3)n2)c(C)c1.
What is the InChIKey of [4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid?
The InChIKey is OTLCYRKFRXHROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N4O6PS/c1-12-4-9-16(13(2)10-12)17-11-22-19(21)18(24-17)20(25)23-14-5-7-15(8-6-14)32(28,29)30-31(3,26)27/h4-11H,1-3H3,(H2,21,22)(H,23,25)(H,26,27).
What are the key properties of [4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid?
[4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid has a molecular weight of 476.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid is sourced from PubChem (CID 175401281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).