1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one

C15H11ClF4N4OS — CID 69438991

IUPAC1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(Cl)cc3F)c(SCCC(F)(F)F)nc21
InChIInChI=1S/C15H11ClF4N4OS/c1-23-7-21-11-12(23)22-14(26-5-4-15(18,19)20)24(13(11)25)10-3-2-8(16)6-9(10)17/h2-3,6-7H,4-5H2,1H3
InChIKeyIFZHJYQCPWGJCS-UHFFFAOYSA-N
MW406.79 g/mol
LogP3.96
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one

1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one (PubChem CID 69438991) has the molecular formula C15H11ClF4N4OS and a molecular weight of 406.79 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
PubChem CID69438991
Molecular FormulaC15H11ClF4N4OS
Molecular Weight406.79 g/mol
Exact Mass406.03
IUPAC Name1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(Cl)cc3F)c(SCCC(F)(F)F)nc21
InChIInChI=1S/C15H11ClF4N4OS/c1-23-7-21-11-12(23)22-14(26-5-4-15(18,19)20)24(13(11)25)10-3-2-8(16)6-9(10)17/h2-3,6-7H,4-5H2,1H3
InChIKeyIFZHJYQCPWGJCS-UHFFFAOYSA-N
XLogP3.96
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.79
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one
CID 69438844
1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
CID 87892177
2-[(2-chloro-3,6-difluorophenyl)methyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
CID 69078608
3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one
CID 69439549
1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
CID 11156771
1,2,9-trimethylpurin-6-one
CID 59886903
1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one
CID 69080388
1-(4-chlorophenyl)-9-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]purin-6-one
CID 11328337
2-chloro-1,9-dimethylpurin-6-one
CID 127263212
1-(4-chlorophenyl)-9-cyclopropyl-2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
CID 69440529
1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one
CID 11329097
2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one
CID 24958639

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one (CID 69438991) is 1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one is Cn1cnc2c(=O)n(-c3ccc(Cl)cc3F)c(SCCC(F)(F)F)nc21.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one?
The InChIKey is IFZHJYQCPWGJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4N4OS/c1-23-7-21-11-12(23)22-14(26-5-4-15(18,19)20)24(13(11)25)10-3-2-8(16)6-9(10)17/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one?
1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one has a molecular weight of 406.79 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one is sourced from PubChem (CID 69438991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).