[7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

C19H17FN8OS — CID 144540400

IUPAC[7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILES[H]/N=C(\c1cnc2c(n1)c(C(=O)Nc1ncc[nH]1)cn2SF)c1ccc(C)cc1NC
InChIInChI=1S/C19H17FN8OS/c1-10-3-4-11(13(7-10)22-2)15(21)14-8-25-17-16(26-14)12(9-28(17)30-20)18(29)27-19-23-5-6-24-19/h3-9,21-22H,1-2H3,(H2,23,24,27,29)/b21-15-
InChIKeyBASVUVGMOXCTIZ-QNGOZBTKSA-N
MW424.47 g/mol
LogP3.55
Rot. Bonds6

About [7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

[7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 144540400) has the molecular formula C19H17FN8OS and a molecular weight of 424.47 g/mol. Its IUPAC name is [7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

Compound Name[7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
PubChem CID144540400
Molecular FormulaC19H17FN8OS
Molecular Weight424.47 g/mol
Exact Mass424.12
IUPAC Name[7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILES[H]/N=C(\c1cnc2c(n1)c(C(=O)Nc1ncc[nH]1)cn2SF)c1ccc(C)cc1NC
InChIInChI=1S/C19H17FN8OS/c1-10-3-4-11(13(7-10)22-2)15(21)14-8-25-17-16(26-14)12(9-28(17)30-20)18(29)27-19-23-5-6-24-19/h3-9,21-22H,1-2H3,(H2,23,24,27,29)/b21-15-
InChIKeyBASVUVGMOXCTIZ-QNGOZBTKSA-N
XLogP3.55
TPSA124.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-(methoxycarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 126606043
ethane;[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[[(2R)-3-fluoro-3-methylbutan-2-yl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 144540582
[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-7-[1-(1,3-oxazol-4-yl)ethylcarbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
CID 144540365
methyl 5-(2,2-dimethylpropanoyloxymethyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazine-7-carboxylate
CID 126606010
N-(1H-imidazol-2-yl)-2-(methylamino)benzamide
CID 63563761
2-amino-N-(1H-imidazol-2-yl)-5-methylbenzamide
CID 63563942
ethane;2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 144540601
1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone
CID 126605934
N-(2-aminoethyl)-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605993
N-tert-butyl-2-[4-chloro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123826083
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-(1,2-oxazol-5-yl)ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 126605563
N-(1H-imidazol-2-yl)-5-methyl-2-nitrobenzamide
CID 65461031

Frequently Asked Questions

What is the IUPAC name of [7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The IUPAC name of [7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 144540400) is [7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.
What is the SMILES notation for [7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The canonical SMILES for [7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is [H]/N=C(\c1cnc2c(n1)c(C(=O)Nc1ncc[nH]1)cn2SF)c1ccc(C)cc1NC.
What is the InChIKey of [7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The InChIKey is BASVUVGMOXCTIZ-QNGOZBTKSA-N. The full InChI is InChI=1S/C19H17FN8OS/c1-10-3-4-11(13(7-10)22-2)15(21)14-8-25-17-16(26-14)12(9-28(17)30-20)18(29)27-19-23-5-6-24-19/h3-9,21-22H,1-2H3,(H2,23,24,27,29)/b21-15-.
What are the key properties of [7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
[7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 424.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1H-imidazol-2-ylcarbamoyl)-2-[4-methyl-2-(methylamino)benzenecarboximidoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 144540400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).