3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile

C28H27FN6 — CID 149014806

IUPAC3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile
SMILESCc1nc(C)c2nc(-c3cccc(C#N)c3)n(Cc3ccc(C4CN5CCC4CC5)cc3F)c2n1
InChIInChI=1S/C28H27FN6/c1-17-26-28(32-18(2)31-17)35(27(33-26)22-5-3-4-19(12-22)14-30)15-23-7-6-21(13-25(23)29)24-16-34-10-8-20(24)9-11-34/h3-7,12-13,20,24H,8-11,15-16H2,1-2H3
InChIKeyQCICVNOYRQNSCX-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.98
Rot. Bonds4

About 3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile

3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile (PubChem CID 149014806) has the molecular formula C28H27FN6 and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile.

Molecular Properties

Compound Name3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile
PubChem CID149014806
Molecular FormulaC28H27FN6
Molecular Weight466.56 g/mol
Exact Mass466.23
IUPAC Name3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile
SMILESCc1nc(C)c2nc(-c3cccc(C#N)c3)n(Cc3ccc(C4CN5CCC4CC5)cc3F)c2n1
InChIInChI=1S/C28H27FN6/c1-17-26-28(32-18(2)31-17)35(27(33-26)22-5-3-4-19(12-22)14-30)15-23-7-6-21(13-25(23)29)24-16-34-10-8-20(24)9-11-34/h3-7,12-13,20,24H,8-11,15-16H2,1-2H3
InChIKeyQCICVNOYRQNSCX-UHFFFAOYSA-N
XLogP4.98
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile with MolForge

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Related Compounds

9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane
CID 159694423
5-[9-[[4-[(8-ethyl-3-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]pyridine-3-carbonitrile
CID 166714029
5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide
CID 155818258
9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
CID 159919613
9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138676810
5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile
CID 166713790
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
9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
CID 158926946
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
3-fluoro-4-[(2-methylindol-1-yl)methyl]benzonitrile
CID 63811278
9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138700961
9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
CID 138676712

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile?
The IUPAC name of 3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile (CID 149014806) is 3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile.
What is the SMILES notation for 3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile?
The canonical SMILES for 3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile is Cc1nc(C)c2nc(-c3cccc(C#N)c3)n(Cc3ccc(C4CN5CCC4CC5)cc3F)c2n1.
What is the InChIKey of 3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile?
The InChIKey is QCICVNOYRQNSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6/c1-17-26-28(32-18(2)31-17)35(27(33-26)22-5-3-4-19(12-22)14-30)15-23-7-6-21(13-25(23)29)24-16-34-10-8-20(24)9-11-34/h3-7,12-13,20,24H,8-11,15-16H2,1-2H3.
What are the key properties of 3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile?
3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile has a molecular weight of 466.56 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile is sourced from PubChem (CID 149014806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).