5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine

C22H22FN3O3S — CID 90310575

IUPAC5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine
SMILESCc1cc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)ccc1S(C)(=O)=O
InChIInChI=1S/C22H22FN3O3S/c1-13-10-15(6-9-19(13)30(2,27)28)29-22-16(14-4-3-5-14)7-8-17(21(22)23)18-11-26-20(24)12-25-18/h6-12,14H,3-5H2,1-2H3,(H2,24,26)
InChIKeyXOCLSKTWCRLGAK-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.64
Rot. Bonds5

About 5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine

5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine (PubChem CID 90310575) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine
PubChem CID90310575
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine
SMILESCc1cc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)ccc1S(C)(=O)=O
InChIInChI=1S/C22H22FN3O3S/c1-13-10-15(6-9-19(13)30(2,27)28)29-22-16(14-4-3-5-14)7-8-17(21(22)23)18-11-26-20(24)12-25-18/h6-12,14H,3-5H2,1-2H3,(H2,24,26)
InChIKeyXOCLSKTWCRLGAK-UHFFFAOYSA-N
XLogP4.64
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine 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 5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine?
The IUPAC name of 5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine (CID 90310575) is 5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine.
What is the SMILES notation for 5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine?
The canonical SMILES for 5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine is Cc1cc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)ccc1S(C)(=O)=O.
What is the InChIKey of 5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine?
The InChIKey is XOCLSKTWCRLGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-13-10-15(6-9-19(13)30(2,27)28)29-22-16(14-4-3-5-14)7-8-17(21(22)23)18-11-26-20(24)12-25-18/h6-12,14H,3-5H2,1-2H3,(H2,24,26).
What are the key properties of 5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine?
5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine has a molecular weight of 427.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyclobutyl-2-fluoro-3-(3-methyl-4-methylsulfonylphenoxy)phenyl]pyrazin-2-amine is sourced from PubChem (CID 90310575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).