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

C24H27FN6O3S — CID 89022611

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

[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate (PubChem CID 89022611) has the molecular formula C24H27FN6O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate.

Molecular Properties

• Compound Name: [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate
• PubChem CID: 89022611
• Molecular Formula: C24H27FN6O3S
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.18
• IUPAC Name: [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate
• SMILES: [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1F)c1nc(-c2ccc(S(=O)C(C)CCO)cc2)cnc1N
• InChI: InChI=1S/C24H27FN6O3S/c1-14(9-10-32)35(33)17-6-4-16(5-7-17)20-13-30-22(26)21(31-20)24(28)34-23(27)18-8-3-15(12-29-2)11-19(18)25/h3-8,11,13-14,27-29,32H,9-10,12H2,1-2H3,(H2,26,30)/b27-23+,28-24-
• InChIKey: VWBMZUHONQRHPY-YFMKTMAWSA-N
• XLogP: 2.83
• TPSA: 158.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?

The IUPAC name of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate (CID 89022611) is [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate.

What is the SMILES notation for [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?

The canonical SMILES for [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1F)c1nc(-c2ccc(S(=O)C(C)CCO)cc2)cnc1N.

What is the InChIKey of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?

The InChIKey is VWBMZUHONQRHPY-YFMKTMAWSA-N. The full InChI is InChI=1S/C24H27FN6O3S/c1-14(9-10-32)35(33)17-6-4-16(5-7-17)20-13-30-22(26)21(31-20)24(28)34-23(27)18-8-3-15(12-29-2)11-19(18)25/h3-8,11,13-14,27-29,32H,9-10,12H2,1-2H3,(H2,26,30)/b27-23+,28-24-.

What are the key properties of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate?

[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate has a molecular weight of 498.58 g/mol, XLogP of 2.83, 9 rotatable bonds, 5 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-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate is sourced from PubChem (CID 89022611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).