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

C22H25N7O3S — CID 59472013

IUPAC[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)NCCO)cc2)cnc1N
InChIInChI=1S/C22H25N7O3S/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)/b24-21+,25-22-
InChIKeyAAOJQCIHAQOMHQ-ZINFLPCDSA-N
MW467.56 g/mol
LogP1.42
Rot. Bonds9

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

[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate (PubChem CID 59472013) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate.

Molecular Properties

Compound Name[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate
PubChem CID59472013
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC Name[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)NCCO)cc2)cnc1N
InChIInChI=1S/C22H25N7O3S/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)/b24-21+,25-22-
InChIKeyAAOJQCIHAQOMHQ-ZINFLPCDSA-N
XLogP1.42
TPSA170.09 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate?
The IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate (CID 59472013) is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate.
What is the SMILES notation for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate?
The canonical SMILES for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)NCCO)cc2)cnc1N.
What is the InChIKey of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate?
The InChIKey is AAOJQCIHAQOMHQ-ZINFLPCDSA-N. The full InChI is InChI=1S/C22H25N7O3S/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)/b24-21+,25-22-.
What are the key properties of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate?
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate has a molecular weight of 467.56 g/mol, XLogP of 1.42, 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 is sourced from PubChem (CID 59472013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).