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

C30H32FN7O — CID 166714029

IUPAC5-[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
SMILESCCN1C2CCC1CC(C)(Oc1ccc(Cn3c(-c4cncc(C#N)c4)nc4c(C)nc(C)nc43)c(F)c1)C2
InChIInChI=1S/C30H32FN7O/c1-5-37-23-7-8-24(37)13-30(4,12-23)39-25-9-6-21(26(31)11-25)17-38-28(22-10-20(14-32)15-33-16-22)36-27-18(2)34-19(3)35-29(27)38/h6,9-11,15-16,23-24H,5,7-8,12-13,17H2,1-4H3
InChIKeyAWXOJXIVSUWQHQ-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.35
Rot. Bonds6

About 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

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 (PubChem CID 166714029) has the molecular formula C30H32FN7O and a molecular weight of 525.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID166714029
Molecular FormulaC30H32FN7O
Molecular Weight525.63 g/mol
Exact Mass525.27
IUPAC Name5-[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
SMILESCCN1C2CCC1CC(C)(Oc1ccc(Cn3c(-c4cncc(C#N)c4)nc4c(C)nc(C)nc43)c(F)c1)C2
InChIInChI=1S/C30H32FN7O/c1-5-37-23-7-8-24(37)13-30(4,12-23)39-25-9-6-21(26(31)11-25)17-38-28(22-10-20(14-32)15-33-16-22)36-27-18(2)34-19(3)35-29(27)38/h6,9-11,15-16,23-24H,5,7-8,12-13,17H2,1-4H3
InChIKeyAWXOJXIVSUWQHQ-UHFFFAOYSA-N
XLogP5.35
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 145389900
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
3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile
CID 149014806
9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
CID 159919613
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
tert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate
CID 160516656
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-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138676810
[4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate
CID 138701058
3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile
CID 138701038
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C2CCC1CC(C)(Oc1ccc(Cn3c(-c4cncc(C#N)c4)nc4c(C)nc(C)nc43)c(F)c1)C2.
What is the InChIKey of 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?
The InChIKey is AWXOJXIVSUWQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O/c1-5-37-23-7-8-24(37)13-30(4,12-23)39-25-9-6-21(26(31)11-25)17-38-28(22-10-20(14-32)15-33-16-22)36-27-18(2)34-19(3)35-29(27)38/h6,9-11,15-16,23-24H,5,7-8,12-13,17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 525.63 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166714029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).