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

C26H26F2N6O2 — CID 138701101

IUPAC9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(OC4C[C@H]5CC[C@@H](C4)N5)cc3F)c2n1
InChIInChI=1S/C26H26F2N6O2/c1-14-23-25(33-26(30-14)35-2)34(24(32-23)16-7-17(27)12-29-11-16)13-15-3-6-20(10-22(15)28)36-21-8-18-4-5-19(9-21)31-18/h3,6-7,10-12,18-19,21,31H,4-5,8-9,13H2,1-2H3/t18-,19+,21?
InChIKeyPBCXYGGHDBQOOE-PMSBKCLSSA-N
MW492.53 g/mol
LogP4.19
Rot. Bonds6

About 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

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 (PubChem CID 138701101) has the molecular formula C26H26F2N6O2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
PubChem CID138701101
Molecular FormulaC26H26F2N6O2
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(OC4C[C@H]5CC[C@@H](C4)N5)cc3F)c2n1
InChIInChI=1S/C26H26F2N6O2/c1-14-23-25(33-26(30-14)35-2)34(24(32-23)16-7-17(27)12-29-11-16)13-15-3-6-20(10-22(15)28)36-21-8-18-4-5-19(9-21)31-18/h3,6-7,10-12,18-19,21,31H,4-5,8-9,13H2,1-2H3/t18-,19+,21?
InChIKeyPBCXYGGHDBQOOE-PMSBKCLSSA-N
XLogP4.19
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.19
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]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine 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]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(C)c2nc(-c3cncc(F)c3)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]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The InChIKey is PBCXYGGHDBQOOE-PMSBKCLSSA-N. The full InChI is InChI=1S/C26H26F2N6O2/c1-14-23-25(33-26(30-14)35-2)34(24(32-23)16-7-17(27)12-29-11-16)13-15-3-6-20(10-22(15)28)36-21-8-18-4-5-19(9-21)31-18/h3,6-7,10-12,18-19,21,31H,4-5,8-9,13H2,1-2H3/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]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
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 has a molecular weight of 492.53 g/mol, XLogP of 4.19, 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]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine is sourced from PubChem (CID 138701101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).