[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate

C25H29FN6O3S — CID 59472210

IUPAC[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1F)c1nc(-c2ccc(S(=O)C(C)CCOC)cc2)cnc1N
InChIInChI=1S/C25H29FN6O3S/c1-15(10-11-34-3)36(33)18-7-5-17(6-8-18)21-14-31-23(27)22(32-21)25(29)35-24(28)19-9-4-16(13-30-2)12-20(19)26/h4-9,12,14-15,28-30H,10-11,13H2,1-3H3,(H2,27,31)/b28-24+,29-25-
InChIKeyBWUBSAWFSAPRAD-CIMIHRMLSA-N
MW512.61 g/mol
LogP3.48
Rot. Bonds10

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

[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate (PubChem CID 59472210) has the molecular formula C25H29FN6O3S and a molecular weight of 512.61 g/mol. Its IUPAC name is [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate.

Molecular Properties

Compound Name[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate
PubChem CID59472210
Molecular FormulaC25H29FN6O3S
Molecular Weight512.61 g/mol
Exact Mass512.20
IUPAC Name[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1F)c1nc(-c2ccc(S(=O)C(C)CCOC)cc2)cnc1N
InChIInChI=1S/C25H29FN6O3S/c1-15(10-11-34-3)36(33)18-7-5-17(6-8-18)21-14-31-23(27)22(32-21)25(29)35-24(28)19-9-4-16(13-30-2)12-20(19)26/h4-9,12,14-15,28-30H,10-11,13H2,1-3H3,(H2,27,31)/b28-24+,29-25-
InChIKeyBWUBSAWFSAPRAD-CIMIHRMLSA-N
XLogP3.48
TPSA147.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.48
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 [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?
The IUPAC name of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate (CID 59472210) is [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate.
What is the SMILES notation for [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?
The canonical SMILES for [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1F)c1nc(-c2ccc(S(=O)C(C)CCOC)cc2)cnc1N.
What is the InChIKey of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?
The InChIKey is BWUBSAWFSAPRAD-CIMIHRMLSA-N. The full InChI is InChI=1S/C25H29FN6O3S/c1-15(10-11-34-3)36(33)18-7-5-17(6-8-18)21-14-31-23(27)22(32-21)25(29)35-24(28)19-9-4-16(13-30-2)12-20(19)26/h4-9,12,14-15,28-30H,10-11,13H2,1-3H3,(H2,27,31)/b28-24+,29-25-.
What are the key properties of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?
[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate has a molecular weight of 512.61 g/mol, XLogP of 3.48, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate is sourced from PubChem (CID 59472210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).