9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine

C26H27FN6O2 — CID 138701047

IUPAC9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
SMILESCOc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(OC4C[C@H]5CC[C@@H](C4)N5)cc3F)c2n1
InChIInChI=1S/C26H27FN6O2/c1-15-23-25(32-26(29-15)34-2)33(24(31-23)16-4-3-9-28-13-16)14-17-5-8-20(12-22(17)27)35-21-10-18-6-7-19(11-21)30-18/h3-5,8-9,12-13,18-19,21,30H,6-7,10-11,14H2,1-2H3/t18-,19+,21?
InChIKeyKBBOAZUFJRMHNV-PMSBKCLSSA-N
MW474.54 g/mol
LogP4.05
Rot. Bonds6

About 9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine

9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine (PubChem CID 138701047) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine.

Molecular Properties

Compound Name9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
PubChem CID138701047
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
SMILESCOc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(OC4C[C@H]5CC[C@@H](C4)N5)cc3F)c2n1
InChIInChI=1S/C26H27FN6O2/c1-15-23-25(32-26(29-15)34-2)33(24(31-23)16-4-3-9-28-13-16)14-17-5-8-20(12-22(17)27)35-21-10-18-6-7-19(11-21)30-18/h3-5,8-9,12-13,18-19,21,30H,6-7,10-11,14H2,1-2H3/t18-,19+,21?
InChIKeyKBBOAZUFJRMHNV-PMSBKCLSSA-N
XLogP4.05
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The IUPAC name of 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) is 9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine.
What is the SMILES notation for 9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The canonical SMILES for 9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine is COc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(OC4C[C@H]5CC[C@@H](C4)N5)cc3F)c2n1.
What is the InChIKey of 9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The InChIKey is KBBOAZUFJRMHNV-PMSBKCLSSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-15-23-25(32-26(29-15)34-2)33(24(31-23)16-4-3-9-28-13-16)14-17-5-8-20(12-22(17)27)35-21-10-18-6-7-19(11-21)30-18/h3-5,8-9,12-13,18-19,21,30H,6-7,10-11,14H2,1-2H3/t18-,19+,21?.
What are the key properties of 9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine has a molecular weight of 474.54 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine is sourced from PubChem (CID 138701047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).