6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine

C13H11FN4S — CID 11150020

IUPAC6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine
SMILESCn1cnc2c(SCc3ccc(F)cc3)ncnc21
InChIInChI=1S/C13H11FN4S/c1-18-8-17-11-12(18)15-7-16-13(11)19-6-9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3
InChIKeyKYWALZXUABJANA-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.79
Rot. Bonds3

About 6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine

6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine (PubChem CID 11150020) has the molecular formula C13H11FN4S and a molecular weight of 274.32 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine
PubChem CID11150020
Molecular FormulaC13H11FN4S
Molecular Weight274.32 g/mol
Exact Mass274.07
IUPAC Name6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine
SMILESCn1cnc2c(SCc3ccc(F)cc3)ncnc21
InChIInChI=1S/C13H11FN4S/c1-18-8-17-11-12(18)15-7-16-13(11)19-6-9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3
InChIKeyKYWALZXUABJANA-UHFFFAOYSA-N
XLogP2.79
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzylsulfanyl-9-propan-2-ylpurine
CID 71424669
1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 42103948
3-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
CID 7118950
7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4183488
7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
CID 6620945
9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
CID 142815907
3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 7141296
ethyl (9-methylpurin-6-yl)sulfanylformate
CID 91623120
7-(3-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4207734
6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine
CID 146314022
2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine
CID 90718949
7-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidine
CID 7118920

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine?
The IUPAC name of 6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine (CID 11150020) is 6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine.
What is the SMILES notation for 6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine?
The canonical SMILES for 6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine is Cn1cnc2c(SCc3ccc(F)cc3)ncnc21.
What is the InChIKey of 6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine?
The InChIKey is KYWALZXUABJANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4S/c1-18-8-17-11-12(18)15-7-16-13(11)19-6-9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3.
What are the key properties of 6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine?
6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine has a molecular weight of 274.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine is sourced from PubChem (CID 11150020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).