[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate

C22H37N7O4S — CID 158267904

IUPAC[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate
SMILESO.[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)NCCO)cc2)cnc1N.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C22H25N7O3S.H2O.5H2/c1-26-12-14-2-4-16(5-3-14)21(24)32-22(25)19-20(23)27-13-18(29-19)15-6-8-17(9-7-15)33(31)28-10-11-30;;;;;;/h2-9,13,24-26,28,30H,10-12H2,1H3,(H2,23,27);1H2;5*1H/b24-21+,25-22-;;;;;;
InChIKeyKONURGQWJDTPLH-WBUAQIAZSA-N
MW495.65 g/mol
LogP1.82
Rot. Bonds9

About [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate

[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate (PubChem CID 158267904) has the molecular formula C22H37N7O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate.

Molecular Properties

Compound Name[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate
PubChem CID158267904
Molecular FormulaC22H37N7O4S
Molecular Weight495.65 g/mol
Exact Mass495.26
IUPAC Name[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate
SMILESO.[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)NCCO)cc2)cnc1N.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C22H25N7O3S.H2O.5H2/c1-26-12-14-2-4-16(5-3-14)21(24)32-22(25)19-20(23)27-13-18(29-19)15-6-8-17(9-7-15)33(31)28-10-11-30;;;;;;/h2-9,13,24-26,28,30H,10-12H2,1H3,(H2,23,27);1H2;5*1H/b24-21+,25-22-;;;;;;
InChIKeyKONURGQWJDTPLH-WBUAQIAZSA-N
XLogP1.82
TPSA201.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 51.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate
CID 122648020
[4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 122648074
[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 122648090
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
CID 159322347
[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate
CID 158040198
methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate
CID 156816726
benzenecarboximidoyl 3-amino-6-(2-methylsulfanylphenyl)pyrazine-2-carboximidate
CID 89062449
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
CID 158702622
3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine
CID 138494642
4-[5-amino-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
CID 59471640
N-ethyl-4-(methylaminomethyl)benzenesulfinamide
CID 144925802
3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide
CID 68650453

Frequently Asked Questions

What is the IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate (CID 158267904) is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate.
What is the SMILES notation for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The canonical SMILES for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate is O.[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)NCCO)cc2)cnc1N.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The InChIKey is KONURGQWJDTPLH-WBUAQIAZSA-N. The full InChI is InChI=1S/C22H25N7O3S.H2O.5H2/c1-26-12-14-2-4-16(5-3-14)21(24)32-22(25)19-20(23)27-13-18(29-19)15-6-8-17(9-7-15)33(31)28-10-11-30;;;;;;/h2-9,13,24-26,28,30H,10-12H2,1H3,(H2,23,27);1H2;5*1H/b24-21+,25-22-;;;;;;.
What are the key properties of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate?
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate has a molecular weight of 495.65 g/mol, XLogP of 1.82, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate;molecular hydrogen;hydrate is sourced from PubChem (CID 158267904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).