5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine

C18H17FN4OS — CID 138712350

IUPAC5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine
SMILESCOc1c(-c2ccccc2NSC)ccc(-c2cnc(N)cn2)c1F
InChIInChI=1S/C18H17FN4OS/c1-24-18-12(11-5-3-4-6-14(11)23-25-2)7-8-13(17(18)19)15-9-22-16(20)10-21-15/h3-10,23H,1-2H3,(H2,20,22)
InChIKeyKBWDXHRYIAISJA-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.23
Rot. Bonds5

About 5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine

5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine (PubChem CID 138712350) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine
PubChem CID138712350
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine
SMILESCOc1c(-c2ccccc2NSC)ccc(-c2cnc(N)cn2)c1F
InChIInChI=1S/C18H17FN4OS/c1-24-18-12(11-5-3-4-6-14(11)23-25-2)7-8-13(17(18)19)15-9-22-16(20)10-21-15/h3-10,23H,1-2H3,(H2,20,22)
InChIKeyKBWDXHRYIAISJA-UHFFFAOYSA-N
XLogP4.23
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine?
The IUPAC name of 5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine (CID 138712350) is 5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine.
What is the SMILES notation for 5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine?
The canonical SMILES for 5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine is COc1c(-c2ccccc2NSC)ccc(-c2cnc(N)cn2)c1F.
What is the InChIKey of 5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine?
The InChIKey is KBWDXHRYIAISJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-24-18-12(11-5-3-4-6-14(11)23-25-2)7-8-13(17(18)19)15-9-22-16(20)10-21-15/h3-10,23H,1-2H3,(H2,20,22).
What are the key properties of 5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine?
5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine has a molecular weight of 356.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-3-methoxy-4-[2-(methylsulfanylamino)phenyl]phenyl]pyrazin-2-amine is sourced from PubChem (CID 138712350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).