[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate

C25H31N7O2S — CID 59472253

IUPAC[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)C(C)CN(C)C)cc2)cnc1N
InChIInChI=1S/C25H31N7O2S/c1-16(15-32(3)4)35(33)20-11-9-18(10-12-20)21-14-30-23(26)22(31-21)25(28)34-24(27)19-7-5-17(6-8-19)13-29-2/h5-12,14,16,27-29H,13,15H2,1-4H3,(H2,26,30)/b27-24+,28-25-
InChIKeyLDJQXIWDIUUQJI-BOQRKYGMSA-N
MW493.64 g/mol
LogP2.87
Rot. Bonds9

About [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate

[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate (PubChem CID 59472253) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate.

Molecular Properties

Compound Name[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate
PubChem CID59472253
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC Name[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)C(C)CN(C)C)cc2)cnc1N
InChIInChI=1S/C25H31N7O2S/c1-16(15-32(3)4)35(33)20-11-9-18(10-12-20)21-14-30-23(26)22(31-21)25(28)34-24(27)19-7-5-17(6-8-19)13-29-2/h5-12,14,16,27-29H,13,15H2,1-4H3,(H2,26,30)/b27-24+,28-25-
InChIKeyLDJQXIWDIUUQJI-BOQRKYGMSA-N
XLogP2.87
TPSA141.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 52.87
H-Bond Donors ≤ 54
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-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate?
The IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate (CID 59472253) is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate.
What is the SMILES notation for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate?
The canonical SMILES for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)C(C)CN(C)C)cc2)cnc1N.
What is the InChIKey of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate?
The InChIKey is LDJQXIWDIUUQJI-BOQRKYGMSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-16(15-32(3)4)35(33)20-11-9-18(10-12-20)21-14-30-23(26)22(31-21)25(28)34-24(27)19-7-5-17(6-8-19)13-29-2/h5-12,14,16,27-29H,13,15H2,1-4H3,(H2,26,30)/b27-24+,28-25-.
What are the key properties of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate?
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate has a molecular weight of 493.64 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[1-(dimethylamino)propan-2-ylsulfinyl]phenyl]pyrazine-2-carboximidate is sourced from PubChem (CID 59472253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).