[4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate

C20H17BrFN5O4S — CID 138701058

IUPAC[4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate
SMILESCOc1nc(C)c2nc(-c3cncc(Br)c3)n(Cc3ccc(OS(C)(=O)=O)cc3F)c2n1
InChIInChI=1S/C20H17BrFN5O4S/c1-11-17-19(26-20(24-11)30-2)27(18(25-17)13-6-14(21)9-23-8-13)10-12-4-5-15(7-16(12)22)31-32(3,28)29/h4-9H,10H2,1-3H3
InChIKeyWTUHSSGONPKDCA-UHFFFAOYSA-N
MW522.36 g/mol
LogP3.49
Rot. Bonds6

About [4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate

[4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate (PubChem CID 138701058) has the molecular formula C20H17BrFN5O4S and a molecular weight of 522.36 g/mol. Its IUPAC name is [4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate
PubChem CID138701058
Molecular FormulaC20H17BrFN5O4S
Molecular Weight522.36 g/mol
Exact Mass521.02
IUPAC Name[4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate
SMILESCOc1nc(C)c2nc(-c3cncc(Br)c3)n(Cc3ccc(OS(C)(=O)=O)cc3F)c2n1
InChIInChI=1S/C20H17BrFN5O4S/c1-11-17-19(26-20(24-11)30-2)27(18(25-17)13-6-14(21)9-23-8-13)10-12-4-5-15(7-16(12)22)31-32(3,28)29/h4-9H,10H2,1-3H3
InChIKeyWTUHSSGONPKDCA-UHFFFAOYSA-N
XLogP3.49
TPSA109.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate with MolForge

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Related Compounds

[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]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138701101
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]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
CID 138701047
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
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
8-(5-bromo-3-pyridinyl)-9-[(2-fluoro-4-methylsulfanyloxyphenyl)methyl]-2-methoxy-6,7-dimethyl-8H-purine
CID 166713796
8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine
CID 138700938
8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(2-methyl-3,4-dihydropyrazol-4-yl)methyl]purine
CID 166713747
9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138700914
5-[9-[[4-[(8-ethyl-3-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]pyridine-3-carbonitrile
CID 166714029
9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine
CID 142578820

Frequently Asked Questions

What is the IUPAC name of [4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate?
The IUPAC name of [4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate (CID 138701058) is [4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate.
What is the SMILES notation for [4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate?
The canonical SMILES for [4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate is COc1nc(C)c2nc(-c3cncc(Br)c3)n(Cc3ccc(OS(C)(=O)=O)cc3F)c2n1.
What is the InChIKey of [4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate?
The InChIKey is WTUHSSGONPKDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN5O4S/c1-11-17-19(26-20(24-11)30-2)27(18(25-17)13-6-14(21)9-23-8-13)10-12-4-5-15(7-16(12)22)31-32(3,28)29/h4-9H,10H2,1-3H3.
What are the key properties of [4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate?
[4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate has a molecular weight of 522.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate is sourced from PubChem (CID 138701058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).