9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine

C25H32FN5O2 — CID 142578820

IUPAC9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine
SMILESCCCCc1nc2c(C)nc(OC)nc2n1Cc1ccc(O[C@@H]2CN3CCC2CC3)cc1F
InChIInChI=1S/C25H32FN5O2/c1-4-5-6-22-28-23-16(2)27-25(32-3)29-24(23)31(22)14-18-7-8-19(13-20(18)26)33-21-15-30-11-9-17(21)10-12-30/h7-8,13,17,21H,4-6,9-12,14-15H2,1-3H3/t21-/m1/s1
InChIKeyMKTDSILURWJUNP-OAQYLSRUSA-N
MW453.56 g/mol
LogP4.15
Rot. Bonds8

About 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine

9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine (PubChem CID 142578820) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine.

Molecular Properties

Compound Name9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine
PubChem CID142578820
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC Name9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine
SMILESCCCCc1nc2c(C)nc(OC)nc2n1Cc1ccc(O[C@@H]2CN3CCC2CC3)cc1F
InChIInChI=1S/C25H32FN5O2/c1-4-5-6-22-28-23-16(2)27-25(32-3)29-24(23)31(22)14-18-7-8-19(13-20(18)26)33-21-15-30-11-9-17(21)10-12-30/h7-8,13,17,21H,4-6,9-12,14-15H2,1-3H3/t21-/m1/s1
InChIKeyMKTDSILURWJUNP-OAQYLSRUSA-N
XLogP4.15
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine with MolForge

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Related Compounds

5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide
CID 155818258
9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane
CID 159694423
9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138700961
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-[[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
9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138676810
9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
CID 138676712
3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile
CID 149014806
[4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate
CID 138701058
4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline
CID 130370318

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine?
The IUPAC name of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine (CID 142578820) is 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine.
What is the SMILES notation for 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine?
The canonical SMILES for 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine is CCCCc1nc2c(C)nc(OC)nc2n1Cc1ccc(O[C@@H]2CN3CCC2CC3)cc1F.
What is the InChIKey of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine?
The InChIKey is MKTDSILURWJUNP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-4-5-6-22-28-23-16(2)27-25(32-3)29-24(23)31(22)14-18-7-8-19(13-20(18)26)33-21-15-30-11-9-17(21)10-12-30/h7-8,13,17,21H,4-6,9-12,14-15H2,1-3H3/t21-/m1/s1.
What are the key properties of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine?
9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine has a molecular weight of 453.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-butyl-2-methoxy-6-methylpurine is sourced from PubChem (CID 142578820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).