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

C27H30FN7O2 — CID 138701021

IUPAC9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CN5CCC4CC5)nc3OC)c2n1
InChIInChI=1S/C27H30FN7O2/c1-4-37-27-30-16(2)23-25(33-27)35(24(32-23)19-11-20(28)13-29-12-19)14-18-5-6-22(31-26(18)36-3)21-15-34-9-7-17(21)8-10-34/h5-6,11-13,17,21H,4,7-10,14-15H2,1-3H3
InChIKeyVWRXRCGGQIBDSX-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.00
Rot. Bonds7

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

9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (PubChem CID 138701021) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.

Molecular Properties

Compound Name9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
PubChem CID138701021
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CN5CCC4CC5)nc3OC)c2n1
InChIInChI=1S/C27H30FN7O2/c1-4-37-27-30-16(2)23-25(33-27)35(24(32-23)19-11-20(28)13-29-12-19)14-18-5-6-22(31-26(18)36-3)21-15-34-9-7-17(21)8-10-34/h5-6,11-13,17,21H,4,7-10,14-15H2,1-3H3
InChIKeyVWRXRCGGQIBDSX-UHFFFAOYSA-N
XLogP4.00
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The IUPAC name of 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (CID 138701021) is 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.
What is the SMILES notation for 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The canonical SMILES for 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CN5CCC4CC5)nc3OC)c2n1.
What is the InChIKey of 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The InChIKey is VWRXRCGGQIBDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-4-37-27-30-16(2)23-25(33-27)35(24(32-23)19-11-20(28)13-29-12-19)14-18-5-6-22(31-26(18)36-3)21-15-34-9-7-17(21)8-10-34/h5-6,11-13,17,21H,4,7-10,14-15H2,1-3H3.
What are the key properties of 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine has a molecular weight of 503.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is sourced from PubChem (CID 138701021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).