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

C24H29N7O2S — CID 59471996

IUPAC[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfinyl]phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)CCN(C)C)cc2)cnc1N
InChIInChI=1S/C24H29N7O2S/c1-28-14-16-4-6-18(7-5-16)23(26)33-24(27)21-22(25)29-15-20(30-21)17-8-10-19(11-9-17)34(32)13-12-31(2)3/h4-11,15,26-28H,12-14H2,1-3H3,(H2,25,29)/b26-23+,27-24-
InChIKeyUNGWUXVSCDSHKM-YZYVWJRPSA-N
MW479.61 g/mol
LogP2.48
Rot. Bonds9

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

[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfinyl]phenyl]pyrazine-2-carboximidate (PubChem CID 59471996) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfinyl]phenyl]pyrazine-2-carboximidate.

Molecular Properties

Compound Name[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfinyl]phenyl]pyrazine-2-carboximidate
PubChem CID59471996
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfinyl]phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)CCN(C)C)cc2)cnc1N
InChIInChI=1S/C24H29N7O2S/c1-28-14-16-4-6-18(7-5-16)23(26)33-24(27)21-22(25)29-15-20(30-21)17-8-10-19(11-9-17)34(32)13-12-31(2)3/h4-11,15,26-28H,12-14H2,1-3H3,(H2,25,29)/b26-23+,27-24-
InChIKeyUNGWUXVSCDSHKM-YZYVWJRPSA-N
XLogP2.48
TPSA141.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.48
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-[2-(dimethylamino)ethylsulfinyl]phenyl]pyrazine-2-carboximidate?
The IUPAC name of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfinyl]phenyl]pyrazine-2-carboximidate (CID 59471996) is [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfinyl]phenyl]pyrazine-2-carboximidate.
What is the SMILES notation for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfinyl]phenyl]pyrazine-2-carboximidate?
The canonical SMILES for [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfinyl]phenyl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1)c1nc(-c2ccc(S(=O)CCN(C)C)cc2)cnc1N.
What is the InChIKey of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfinyl]phenyl]pyrazine-2-carboximidate?
The InChIKey is UNGWUXVSCDSHKM-YZYVWJRPSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-28-14-16-4-6-18(7-5-16)23(26)33-24(27)21-22(25)29-15-20(30-21)17-8-10-19(11-9-17)34(32)13-12-31(2)3/h4-11,15,26-28H,12-14H2,1-3H3,(H2,25,29)/b26-23+,27-24-.
What are the key properties of [4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfinyl]phenyl]pyrazine-2-carboximidate?
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfinyl]phenyl]pyrazine-2-carboximidate has a molecular weight of 479.61 g/mol, XLogP of 2.48, 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-[2-(dimethylamino)ethylsulfinyl]phenyl]pyrazine-2-carboximidate is sourced from PubChem (CID 59471996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).