[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate

C26H31FN6O3S — CID 59471851

IUPAC[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1F)c1nc(-c2ccc(S(=O)C(C)CC(C)(C)O)cc2)cnc1N
InChIInChI=1S/C26H31FN6O3S/c1-15(12-26(2,3)34)37(35)18-8-6-17(7-9-18)21-14-32-23(28)22(33-21)25(30)36-24(29)19-10-5-16(13-31-4)11-20(19)27/h5-11,14-15,29-31,34H,12-13H2,1-4H3,(H2,28,32)/b29-24+,30-25-
InChIKeyIUTPNFKRDTUJGB-STJQTKKMSA-N
MW526.64 g/mol
LogP3.61
Rot. Bonds9

About [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate

[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate (PubChem CID 59471851) has the molecular formula C26H31FN6O3S and a molecular weight of 526.64 g/mol. Its IUPAC name is [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate.

Molecular Properties

Compound Name[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate
PubChem CID59471851
Molecular FormulaC26H31FN6O3S
Molecular Weight526.64 g/mol
Exact Mass526.22
IUPAC Name[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1F)c1nc(-c2ccc(S(=O)C(C)CC(C)(C)O)cc2)cnc1N
InChIInChI=1S/C26H31FN6O3S/c1-15(12-26(2,3)34)37(35)18-8-6-17(7-9-18)21-14-32-23(28)22(33-21)25(30)36-24(29)19-10-5-16(13-31-4)11-20(19)27/h5-11,14-15,29-31,34H,12-13H2,1-4H3,(H2,28,32)/b29-24+,30-25-
InChIKeyIUTPNFKRDTUJGB-STJQTKKMSA-N
XLogP3.61
TPSA158.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate?
The IUPAC name of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate (CID 59471851) is [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate.
What is the SMILES notation for [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate?
The canonical SMILES for [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1F)c1nc(-c2ccc(S(=O)C(C)CC(C)(C)O)cc2)cnc1N.
What is the InChIKey of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate?
The InChIKey is IUTPNFKRDTUJGB-STJQTKKMSA-N. The full InChI is InChI=1S/C26H31FN6O3S/c1-15(12-26(2,3)34)37(35)18-8-6-17(7-9-18)21-14-32-23(28)22(33-21)25(30)36-24(29)19-10-5-16(13-31-4)11-20(19)27/h5-11,14-15,29-31,34H,12-13H2,1-4H3,(H2,28,32)/b29-24+,30-25-.
What are the key properties of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate?
[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate has a molecular weight of 526.64 g/mol, XLogP of 3.61, 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-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate is sourced from PubChem (CID 59471851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).