9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine

C26H26F2N6O2 — CID 138676746

IUPAC9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@@H]4CN5CCC4CC5)cc3F)c2n1
InChIInChI=1S/C26H26F2N6O2/c1-15-23-25(32-26(30-15)35-2)34(24(31-23)18-9-19(27)12-29-11-18)13-17-3-4-20(10-21(17)28)36-22-14-33-7-5-16(22)6-8-33/h3-4,9-12,16,22H,5-8,13-14H2,1-2H3/t22-/m1/s1
InChIKeyZAROBUUTYUKUOP-JOCHJYFZSA-N
MW492.53 g/mol
LogP4.00
Rot. Bonds6

About 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine

9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine (PubChem CID 138676746) has the molecular formula C26H26F2N6O2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine.

Molecular Properties

Compound Name9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
PubChem CID138676746
Molecular FormulaC26H26F2N6O2
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@@H]4CN5CCC4CC5)cc3F)c2n1
InChIInChI=1S/C26H26F2N6O2/c1-15-23-25(32-26(30-15)35-2)34(24(31-23)18-9-19(27)12-29-11-18)13-17-3-4-20(10-21(17)28)36-22-14-33-7-5-16(22)6-8-33/h3-4,9-12,16,22H,5-8,13-14H2,1-2H3/t22-/m1/s1
InChIKeyZAROBUUTYUKUOP-JOCHJYFZSA-N
XLogP4.00
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The IUPAC name of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine (CID 138676746) is 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-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-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The canonical SMILES for 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine is COc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@@H]4CN5CCC4CC5)cc3F)c2n1.
What is the InChIKey of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The InChIKey is ZAROBUUTYUKUOP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26F2N6O2/c1-15-23-25(32-26(30-15)35-2)34(24(31-23)18-9-19(27)12-29-11-18)13-17-3-4-20(10-21(17)28)36-22-14-33-7-5-16(22)6-8-33/h3-4,9-12,16,22H,5-8,13-14H2,1-2H3/t22-/m1/s1.
What are the key properties of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine has a molecular weight of 492.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine is sourced from PubChem (CID 138676746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).