[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol

C22H23FN6O4 — CID 166713755

IUPAC[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol
SMILESCOCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C(O)OC)cc3)c2n1
InChIInChI=1S/C22H23FN6O4/c1-31-7-8-33-22-27-18(24)17-20(28-22)29(19(26-17)15-9-16(23)11-25-10-15)12-13-3-5-14(6-4-13)21(30)32-2/h3-6,9-11,21,30H,7-8,12H2,1-2H3,(H2,24,27,28)
InChIKeyFHQGPMYKAOWMGB-UHFFFAOYSA-N
MW454.46 g/mol
LogP2.32
Rot. Bonds9

About [4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol

[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol (PubChem CID 166713755) has the molecular formula C22H23FN6O4 and a molecular weight of 454.46 g/mol. Its IUPAC name is [4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol.

Molecular Properties

Compound Name[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol
PubChem CID166713755
Molecular FormulaC22H23FN6O4
Molecular Weight454.46 g/mol
Exact Mass454.18
IUPAC Name[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol
SMILESCOCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C(O)OC)cc3)c2n1
InChIInChI=1S/C22H23FN6O4/c1-31-7-8-33-22-27-18(24)17-20(28-22)29(19(26-17)15-9-16(23)11-25-10-15)12-13-3-5-14(6-4-13)21(30)32-2/h3-6,9-11,21,30H,7-8,12H2,1-2H3,(H2,24,27,28)
InChIKeyFHQGPMYKAOWMGB-UHFFFAOYSA-N
XLogP2.32
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol with MolForge

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Related Compounds

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-[[(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
tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 138700790
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
3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile
CID 138701038
5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde
CID 138701020
9-[[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
CID 138700764
[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol
CID 138700815
8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine
CID 138700938
9-[(2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methylpurin-6-amine
CID 161093671
9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine
CID 71154032

Frequently Asked Questions

What is the IUPAC name of [4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol?
The IUPAC name of [4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol (CID 166713755) is [4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol.
What is the SMILES notation for [4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol?
The canonical SMILES for [4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol is COCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C(O)OC)cc3)c2n1.
What is the InChIKey of [4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol?
The InChIKey is FHQGPMYKAOWMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4/c1-31-7-8-33-22-27-18(24)17-20(28-22)29(19(26-17)15-9-16(23)11-25-10-15)12-13-3-5-14(6-4-13)21(30)32-2/h3-6,9-11,21,30H,7-8,12H2,1-2H3,(H2,24,27,28).
What are the key properties of [4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol?
[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol has a molecular weight of 454.46 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol is sourced from PubChem (CID 166713755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).