2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine

C27H30FN7O2 — CID 138700983

IUPAC2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCN(C5COC5)CC4)cc3)c2n1
InChIInChI=1S/C27H30FN7O2/c1-2-37-27-32-24(29)23-26(33-27)35(25(31-23)20-11-21(28)13-30-12-20)14-17-3-5-18(6-4-17)19-7-9-34(10-8-19)22-15-36-16-22/h3-6,11-13,19,22H,2,7-10,14-16H2,1H3,(H2,29,32,33)
InChIKeyJPYQYSGVTUPTEL-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.63
Rot. Bonds7

About 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine

2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine (PubChem CID 138700983) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine
PubChem CID138700983
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCN(C5COC5)CC4)cc3)c2n1
InChIInChI=1S/C27H30FN7O2/c1-2-37-27-32-24(29)23-26(33-27)35(25(31-23)20-11-21(28)13-30-12-20)14-17-3-5-18(6-4-17)19-7-9-34(10-8-19)22-15-36-16-22/h3-6,11-13,19,22H,2,7-10,14-16H2,1H3,(H2,29,32,33)
InChIKeyJPYQYSGVTUPTEL-UHFFFAOYSA-N
XLogP3.63
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine with MolForge

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Related Compounds

9-[[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
CID 138700764
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine
CID 138700997
9-[[4-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-6-amine
CID 138700990
9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine
CID 138700936
tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 138700790
5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde
CID 138701020
3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile
CID 138701038
8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine
CID 138700938
[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol
CID 166713755
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
1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid
CID 161113366
9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138700914

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine?
The IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine (CID 138700983) is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCN(C5COC5)CC4)cc3)c2n1.
What is the InChIKey of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine?
The InChIKey is JPYQYSGVTUPTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-2-37-27-32-24(29)23-26(33-27)35(25(31-23)20-11-21(28)13-30-12-20)14-17-3-5-18(6-4-17)19-7-9-34(10-8-19)22-15-36-16-22/h3-6,11-13,19,22H,2,7-10,14-16H2,1H3,(H2,29,32,33).
What are the key properties of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine?
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine has a molecular weight of 503.58 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine is sourced from PubChem (CID 138700983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).