9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine

C25H29FN8O — CID 138676808

IUPAC9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(C[C@H]4CN5CCC4CC5)c3)c2n1
InChIInChI=1S/C25H29FN8O/c1-3-35-25-29-16(2)22-24(31-25)34(23(30-22)19-8-21(26)11-27-10-19)13-17-9-28-33(12-17)15-20-14-32-6-4-18(20)5-7-32/h8-12,18,20H,3-7,13-15H2,1-2H3/t20-/m1/s1
InChIKeyNKDZCISFCIMWIN-HXUWFJFHSA-N
MW476.56 g/mol
LogP3.32
Rot. Bonds7

About 9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine

9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (PubChem CID 138676808) has the molecular formula C25H29FN8O and a molecular weight of 476.56 g/mol. Its IUPAC name is 9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.

Molecular Properties

Compound Name9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
PubChem CID138676808
Molecular FormulaC25H29FN8O
Molecular Weight476.56 g/mol
Exact Mass476.24
IUPAC Name9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(C[C@H]4CN5CCC4CC5)c3)c2n1
InChIInChI=1S/C25H29FN8O/c1-3-35-25-29-16(2)22-24(31-25)34(23(30-22)19-8-21(26)11-27-10-19)13-17-9-28-33(12-17)15-20-14-32-6-4-18(20)5-7-32/h8-12,18,20H,3-7,13-15H2,1-2H3/t20-/m1/s1
InChIKeyNKDZCISFCIMWIN-HXUWFJFHSA-N
XLogP3.32
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The IUPAC name of 9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (CID 138676808) is 9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.
What is the SMILES notation for 9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The canonical SMILES for 9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnn(C[C@H]4CN5CCC4CC5)c3)c2n1.
What is the InChIKey of 9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The InChIKey is NKDZCISFCIMWIN-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29FN8O/c1-3-35-25-29-16(2)22-24(31-25)34(23(30-22)19-8-21(26)11-27-10-19)13-17-9-28-33(12-17)15-20-14-32-6-4-18(20)5-7-32/h8-12,18,20H,3-7,13-15H2,1-2H3/t20-/m1/s1.
What are the key properties of 9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine has a molecular weight of 476.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]pyrazol-4-yl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is sourced from PubChem (CID 138676808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).