9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one

C22H17F5N4OS — CID 69442403

IUPAC9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(F)cc3)c(SCCc3ccc(C(F)(F)F)cc3F)nc21
InChIInChI=1S/C22H17F5N4OS/c1-2-30-12-28-18-19(30)29-21(31(20(18)32)16-7-5-15(23)6-8-16)33-10-9-13-3-4-14(11-17(13)24)22(25,26)27/h3-8,11-12H,2,9-10H2,1H3
InChIKeyKFUVQADQAWVNKT-UHFFFAOYSA-N
MW480.46 g/mol
LogP5.23
Rot. Bonds6

About 9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one

9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one (PubChem CID 69442403) has the molecular formula C22H17F5N4OS and a molecular weight of 480.46 g/mol. Its IUPAC name is 9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one.

Molecular Properties

Compound Name9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
PubChem CID69442403
Molecular FormulaC22H17F5N4OS
Molecular Weight480.46 g/mol
Exact Mass480.10
IUPAC Name9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
SMILESCCn1cnc2c(=O)n(-c3ccc(F)cc3)c(SCCc3ccc(C(F)(F)F)cc3F)nc21
InChIInChI=1S/C22H17F5N4OS/c1-2-30-12-28-18-19(30)29-21(31(20(18)32)16-7-5-15(23)6-8-16)33-10-9-13-3-4-14(11-17(13)24)22(25,26)27/h3-8,11-12H,2,9-10H2,1H3
InChIKeyKFUVQADQAWVNKT-UHFFFAOYSA-N
XLogP5.23
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
The IUPAC name of 9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one (CID 69442403) is 9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one.
What is the SMILES notation for 9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
The canonical SMILES for 9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one is CCn1cnc2c(=O)n(-c3ccc(F)cc3)c(SCCc3ccc(C(F)(F)F)cc3F)nc21.
What is the InChIKey of 9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
The InChIKey is KFUVQADQAWVNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N4OS/c1-2-30-12-28-18-19(30)29-21(31(20(18)32)16-7-5-15(23)6-8-16)33-10-9-13-3-4-14(11-17(13)24)22(25,26)27/h3-8,11-12H,2,9-10H2,1H3.
What are the key properties of 9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one has a molecular weight of 480.46 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-1-(4-fluorophenyl)-2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one is sourced from PubChem (CID 69442403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).