8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine

C21H21BrFN5O2S — CID 166713796

IUPAC8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine
SMILESCOc1nc(C)c2c(n1)N(Cc1ccc(OSC)cc1F)C(c1cncc(Br)c1)N2C
InChIInChI=1S/C21H21BrFN5O2S/c1-12-18-19(26-21(25-12)29-3)28(11-13-5-6-16(30-31-4)8-17(13)23)20(27(18)2)14-7-15(22)10-24-9-14/h5-10,20H,11H2,1-4H3
InChIKeyFETGZDLYWJRRSX-UHFFFAOYSA-N
MW506.40 g/mol
LogP4.90
Rot. Bonds6

About 8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine

8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine (PubChem CID 166713796) has the molecular formula C21H21BrFN5O2S and a molecular weight of 506.40 g/mol. Its IUPAC name is 8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine.

Molecular Properties

Compound Name8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine
PubChem CID166713796
Molecular FormulaC21H21BrFN5O2S
Molecular Weight506.40 g/mol
Exact Mass505.06
IUPAC Name8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine
SMILESCOc1nc(C)c2c(n1)N(Cc1ccc(OSC)cc1F)C(c1cncc(Br)c1)N2C
InChIInChI=1S/C21H21BrFN5O2S/c1-12-18-19(26-21(25-12)29-3)28(11-13-5-6-16(30-31-4)8-17(13)23)20(27(18)2)14-7-15(22)10-24-9-14/h5-10,20H,11H2,1-4H3
InChIKeyFETGZDLYWJRRSX-UHFFFAOYSA-N
XLogP4.90
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine with MolForge

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Launch Full Analysis

Related Compounds

[4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate
CID 138701058
9-[(2-fluoro-4-methylphenyl)methyl]-2-methoxy-7-methyl-8-pyridazin-3-yl-8H-purine
CID 166713817
9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138676810
9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138701101
[4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate
CID 138700994
[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol
CID 138700815
9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
CID 138701047
5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile
CID 166713790
9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine
CID 142578820
tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 145389900
1-(2-fluoro-4-methoxyphenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 102876374
1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3,6-trimethylpiperazine-2,5-dione
CID 102879740

Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine?
The IUPAC name of 8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine (CID 166713796) is 8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine.
What is the SMILES notation for 8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine?
The canonical SMILES for 8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine is COc1nc(C)c2c(n1)N(Cc1ccc(OSC)cc1F)C(c1cncc(Br)c1)N2C.
What is the InChIKey of 8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine?
The InChIKey is FETGZDLYWJRRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN5O2S/c1-12-18-19(26-21(25-12)29-3)28(11-13-5-6-16(30-31-4)8-17(13)23)20(27(18)2)14-7-15(22)10-24-9-14/h5-10,20H,11H2,1-4H3.
What are the key properties of 8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine?
8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine has a molecular weight of 506.40 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine is sourced from PubChem (CID 166713796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).