5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde

C17H14FN7O3 — CID 138701020

IUPAC5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cc(C=O)no3)c2n1
InChIInChI=1S/C17H14FN7O3/c1-2-27-17-22-14(19)13-16(23-17)25(7-12-4-11(8-26)24-28-12)15(21-13)9-3-10(18)6-20-5-9/h3-6,8H,2,7H2,1H3,(H2,19,22,23)
InChIKeyDLVHUKRURNESMR-UHFFFAOYSA-N
MW383.34 g/mol
LogP1.86
Rot. Bonds6

About 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde

5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde (PubChem CID 138701020) has the molecular formula C17H14FN7O3 and a molecular weight of 383.34 g/mol. Its IUPAC name is 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde.

Molecular Properties

Compound Name5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde
PubChem CID138701020
Molecular FormulaC17H14FN7O3
Molecular Weight383.34 g/mol
Exact Mass383.11
IUPAC Name5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cc(C=O)no3)c2n1
InChIInChI=1S/C17H14FN7O3/c1-2-27-17-22-14(19)13-16(23-17)25(7-12-4-11(8-26)24-28-12)15(21-13)9-3-10(18)6-20-5-9/h3-6,8H,2,7H2,1H3,(H2,19,22,23)
InChIKeyDLVHUKRURNESMR-UHFFFAOYSA-N
XLogP1.86
TPSA134.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile
CID 138701038
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine
CID 138700983
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine
CID 138700997
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-(3-fluoro-1,2-dihydropyridin-5-yl)purin-9-yl]methyl]-1,2-oxazol-3-yl]methanol
CID 137246158
[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol
CID 166713755
9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine
CID 138700936
9-[[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
CID 138700764
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-[(2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methylpurin-6-amine
CID 161093671
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
9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine
CID 145389859

Frequently Asked Questions

What is the IUPAC name of 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde?
The IUPAC name of 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde (CID 138701020) is 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde.
What is the SMILES notation for 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde?
The canonical SMILES for 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cc(C=O)no3)c2n1.
What is the InChIKey of 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde?
The InChIKey is DLVHUKRURNESMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN7O3/c1-2-27-17-22-14(19)13-16(23-17)25(7-12-4-11(8-26)24-28-12)15(21-13)9-3-10(18)6-20-5-9/h3-6,8H,2,7H2,1H3,(H2,19,22,23).
What are the key properties of 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde?
5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde has a molecular weight of 383.34 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde is sourced from PubChem (CID 138701020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).