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

C21H16F4N4OS — CID 11351348

IUPAC1-(4-fluorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(F)cc3)c(SCCc3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C21H16F4N4OS/c1-28-12-26-17-18(28)27-20(29(19(17)30)16-8-6-15(22)7-9-16)31-11-10-13-2-4-14(5-3-13)21(23,24)25/h2-9,12H,10-11H2,1H3
InChIKeyOPZWLRLBHPWYOD-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.61
Rot. Bonds5

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

1-(4-fluorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one (PubChem CID 11351348) has the molecular formula C21H16F4N4OS and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
PubChem CID11351348
Molecular FormulaC21H16F4N4OS
Molecular Weight448.45 g/mol
Exact Mass448.10
IUPAC Name1-(4-fluorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(F)cc3)c(SCCc3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C21H16F4N4OS/c1-28-12-26-17-18(28)27-20(29(19(17)30)16-8-6-15(22)7-9-16)31-11-10-13-2-4-14(5-3-13)21(23,24)25/h2-9,12H,10-11H2,1H3
InChIKeyOPZWLRLBHPWYOD-UHFFFAOYSA-N
XLogP4.61
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
The IUPAC name of 1-(4-fluorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one (CID 11351348) is 1-(4-fluorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one.
What is the SMILES notation for 1-(4-fluorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
The canonical SMILES for 1-(4-fluorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one is Cn1cnc2c(=O)n(-c3ccc(F)cc3)c(SCCc3ccc(C(F)(F)F)cc3)nc21.
What is the InChIKey of 1-(4-fluorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
The InChIKey is OPZWLRLBHPWYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4OS/c1-28-12-26-17-18(28)27-20(29(19(17)30)16-8-6-15(22)7-9-16)31-11-10-13-2-4-14(5-3-13)21(23,24)25/h2-9,12H,10-11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one?
1-(4-fluorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one has a molecular weight of 448.45 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one is sourced from PubChem (CID 11351348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).