3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate

C40H36F2N8O7 — CID 158787925

IUPAC3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(N)cc1F.COC(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C20H17FN4O3.C12H11N3O2.C8H8FNO2/c1-11-3-5-12(6-4-11)16-10-23-18(22)17(25-16)19(26)24-13-7-8-14(15(21)9-13)20(27)28-2;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-12-8(11)6-3-2-5(10)4-7(6)9/h3-10H,1-2H3,(H2,22,23)(H,24,26);2-6H,1H3,(H2,13,14)(H,16,17);2-4H,10H2,1H3
InChIKeyIRXLMPAYPNWICD-UHFFFAOYSA-N
MW778.77 g/mol
LogP6.14
Rot. Bonds7

About 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate (PubChem CID 158787925) has the molecular formula C40H36F2N8O7 and a molecular weight of 778.77 g/mol. Its IUPAC name is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate.

Molecular Properties

Compound Name3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
PubChem CID158787925
Molecular FormulaC40H36F2N8O7
Molecular Weight778.77 g/mol
Exact Mass778.27
IUPAC Name3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(N)cc1F.COC(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C20H17FN4O3.C12H11N3O2.C8H8FNO2/c1-11-3-5-12(6-4-11)16-10-23-18(22)17(25-16)19(26)24-13-7-8-14(15(21)9-13)20(27)28-2;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-12-8(11)6-3-2-5(10)4-7(6)9/h3-10H,1-2H3,(H2,22,23)(H,24,26);2-6H,1H3,(H2,13,14)(H,16,17);2-4H,10H2,1H3
InChIKeyIRXLMPAYPNWICD-UHFFFAOYSA-N
XLogP6.14
TPSA248.62 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.77
LogP ≤ 56.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-(5-Amino-6-(phenylcarbamoyl)pyrazin-2-yl)benzoic acid
CID 46833743
[4-[5-Amino-6-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazin-2-yl]cyclohexyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 118049785
6-(2,6-Difluorophenyl)-4-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]amino]pyridazine-3-carboxylic acid
CID 153524343
4-[[3-Amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 156816967
Methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
CID 156817110
Tert-butyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate
CID 156817166
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;methane
CID 157518832
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoate;[1-(4-methylphenyl)-3-oxobutan-2-yl]azanium;dichloride
CID 157982653
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane
CID 158641392
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 159073260
2-amino-6-(trifluoromethyl)pyridine-3-carboxylic acid;1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone;N-tert-butyl-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;ethyl 2-amino-6-(trifluoromethyl)pyridine-3-carboxylate;2-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;1-[2-phenyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 159561965
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 159625426

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?
The IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate (CID 158787925) is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate.
What is the SMILES notation for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?
The canonical SMILES for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate is COC(=O)c1ccc(N)cc1F.COC(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1F.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.
What is the InChIKey of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?
The InChIKey is IRXLMPAYPNWICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3.C12H11N3O2.C8H8FNO2/c1-11-3-5-12(6-4-11)16-10-23-18(22)17(25-16)19(26)24-13-7-8-14(15(21)9-13)20(27)28-2;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-12-8(11)6-3-2-5(10)4-7(6)9/h3-10H,1-2H3,(H2,22,23)(H,24,26);2-6H,1H3,(H2,13,14)(H,16,17);2-4H,10H2,1H3.
What are the key properties of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate?
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate has a molecular weight of 778.77 g/mol, XLogP of 6.14, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 4-amino-2-fluorobenzoate;methyl 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzoate is sourced from PubChem (CID 158787925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).