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

C24H27FN6O2S — CID 59472202

IUPAC[4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNCCF)cc1)c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1N
InChIInChI=1S/C24H27FN6O2S/c1-15(2)34(32)19-9-7-17(8-10-19)20-14-30-22(26)21(31-20)24(28)33-23(27)18-5-3-16(4-6-18)13-29-12-11-25/h3-10,14-15,27-29H,11-13H2,1-2H3,(H2,26,30)/b27-23+,28-24-
InChIKeyNMQSWGLHRAQUOI-YFMKTMAWSA-N
MW482.59 g/mol
LogP3.67
Rot. Bonds9

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

[4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate (PubChem CID 59472202) has the molecular formula C24H27FN6O2S and a molecular weight of 482.59 g/mol. Its IUPAC name is [4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate.

Molecular Properties

Compound Name[4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate
PubChem CID59472202
Molecular FormulaC24H27FN6O2S
Molecular Weight482.59 g/mol
Exact Mass482.19
IUPAC Name[4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNCCF)cc1)c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1N
InChIInChI=1S/C24H27FN6O2S/c1-15(2)34(32)19-9-7-17(8-10-19)20-14-30-22(26)21(31-20)24(28)33-23(27)18-5-3-16(4-6-18)13-29-12-11-25/h3-10,14-15,27-29H,11-13H2,1-2H3,(H2,26,30)/b27-23+,28-24-
InChIKeyNMQSWGLHRAQUOI-YFMKTMAWSA-N
XLogP3.67
TPSA137.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate?
The IUPAC name of [4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate (CID 59472202) is [4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate.
What is the SMILES notation for [4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate?
The canonical SMILES for [4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNCCF)cc1)c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1N.
What is the InChIKey of [4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate?
The InChIKey is NMQSWGLHRAQUOI-YFMKTMAWSA-N. The full InChI is InChI=1S/C24H27FN6O2S/c1-15(2)34(32)19-9-7-17(8-10-19)20-14-30-22(26)21(31-20)24(28)33-23(27)18-5-3-16(4-6-18)13-29-12-11-25/h3-10,14-15,27-29H,11-13H2,1-2H3,(H2,26,30)/b27-23+,28-24-.
What are the key properties of [4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate?
[4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate has a molecular weight of 482.59 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluoroethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate is sourced from PubChem (CID 59472202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).