[2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate

C25H27FN6O3S — CID 59471852

About [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate

[2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate (PubChem CID 59471852) has the molecular formula C25H27FN6O3S and a molecular weight of 510.60 g/mol. Its IUPAC name is [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate.

Molecular Properties

• Compound Name: [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate
• PubChem CID: 59471852
• Molecular Formula: C25H27FN6O3S
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.18
• IUPAC Name: [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate
• SMILES: [H]/N=C(\O/C(=N/[H])c1ccc(CNC2COC2)cc1F)c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1N
• InChI: InChI=1S/C25H27FN6O3S/c1-14(2)36(33)18-6-4-16(5-7-18)21-11-31-23(27)22(32-21)25(29)35-24(28)19-8-3-15(9-20(19)26)10-30-17-12-34-13-17/h3-9,11,14,17,28-30H,10,12-13H2,1-2H3,(H2,27,31)/b28-24+,29-25-
• InChIKey: PGHQYLWQVDGPQS-CIMIHRMLSA-N
• XLogP: 3.24
• TPSA: 147.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
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-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate?

The IUPAC name of [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate (CID 59471852) is [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate.

What is the SMILES notation for [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate?

The canonical SMILES for [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC2COC2)cc1F)c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1N.

What is the InChIKey of [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate?

The InChIKey is PGHQYLWQVDGPQS-CIMIHRMLSA-N. The full InChI is InChI=1S/C25H27FN6O3S/c1-14(2)36(33)18-6-4-16(5-7-18)21-11-31-23(27)22(32-21)25(29)35-24(28)19-8-3-15(9-20(19)26)10-30-17-12-34-13-17/h3-9,11,14,17,28-30H,10,12-13H2,1-2H3,(H2,27,31)/b28-24+,29-25-.

What are the key properties of [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate?

[2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate has a molecular weight of 510.60 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate is sourced from PubChem (CID 59471852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).