3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile

C20H15F2N7O — CID 138701038

IUPAC3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cc(C#N)ccc3F)c2n1
InChIInChI=1S/C20H15F2N7O/c1-2-30-20-27-17(24)16-19(28-20)29(10-13-5-11(7-23)3-4-15(13)22)18(26-16)12-6-14(21)9-25-8-12/h3-6,8-9H,2,10H2,1H3,(H2,24,27,28)
InChIKeyXLHQQQBHULZNJT-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.07
Rot. Bonds5

About 3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile

3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile (PubChem CID 138701038) has the molecular formula C20H15F2N7O and a molecular weight of 407.38 g/mol. Its IUPAC name is 3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile
PubChem CID138701038
Molecular FormulaC20H15F2N7O
Molecular Weight407.38 g/mol
Exact Mass407.13
IUPAC Name3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cc(C#N)ccc3F)c2n1
InChIInChI=1S/C20H15F2N7O/c1-2-30-20-27-17(24)16-19(28-20)29(10-13-5-11(7-23)3-4-15(13)22)18(26-16)12-6-14(21)9-25-8-12/h3-6,8-9H,2,10H2,1H3,(H2,24,27,28)
InChIKeyXLHQQQBHULZNJT-UHFFFAOYSA-N
XLogP3.07
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

9-[(2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methylpurin-6-amine
CID 161093671
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine
CID 138700997
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine
CID 138700983
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
1-ethyl-2-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile
CID 104786689
2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile
CID 138700937
[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol
CID 138700815
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
3-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-5-fluorobenzonitrile
CID 66425508
9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138676810

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile (CID 138701038) is 3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cc(C#N)ccc3F)c2n1.
What is the InChIKey of 3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is XLHQQQBHULZNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N7O/c1-2-30-20-27-17(24)16-19(28-20)29(10-13-5-11(7-23)3-4-15(13)22)18(26-16)12-6-14(21)9-25-8-12/h3-6,8-9H,2,10H2,1H3,(H2,24,27,28).
What are the key properties of 3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile?
3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 407.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 138701038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).