9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine

C25H26F2N6O — CID 138676810

IUPAC9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCN(C)CC4)cc3F)c2n1
InChIInChI=1S/C25H26F2N6O/c1-15-22-24(31-25(29-15)34-3)33(23(30-22)19-10-20(26)13-28-12-19)14-18-5-4-17(11-21(18)27)16-6-8-32(2)9-7-16/h4-5,10-13,16H,6-9,14H2,1-3H3
InChIKeyYAXWLGILUSATIQ-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.34
Rot. Bonds5

About 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine

9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine (PubChem CID 138676810) has the molecular formula C25H26F2N6O and a molecular weight of 464.52 g/mol. Its IUPAC name is 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine.

Molecular Properties

Compound Name9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
PubChem CID138676810
Molecular FormulaC25H26F2N6O
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCN(C)CC4)cc3F)c2n1
InChIInChI=1S/C25H26F2N6O/c1-15-22-24(31-25(29-15)34-3)33(23(30-22)19-10-20(26)13-28-12-19)14-18-5-4-17(11-21(18)27)16-6-8-32(2)9-7-16/h4-5,10-13,16H,6-9,14H2,1-3H3
InChIKeyYAXWLGILUSATIQ-UHFFFAOYSA-N
XLogP4.34
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine with MolForge

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Launch Full Analysis

Related Compounds

[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol
CID 138700815
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
8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine
CID 138700938
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
8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(2-methyl-3,4-dihydropyrazol-4-yl)methyl]purine
CID 166713747
9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
CID 159919613
[4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate
CID 138701058
9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138700961
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-[[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
CID 138700764
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-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
CID 158926946

Frequently Asked Questions

What is the IUPAC name of 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The IUPAC name of 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine (CID 138676810) is 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine.
What is the SMILES notation for 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The canonical SMILES for 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine is COc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCN(C)CC4)cc3F)c2n1.
What is the InChIKey of 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The InChIKey is YAXWLGILUSATIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O/c1-15-22-24(31-25(29-15)34-3)33(23(30-22)19-10-20(26)13-28-12-19)14-18-5-4-17(11-21(18)27)16-6-8-32(2)9-7-16/h4-5,10-13,16H,6-9,14H2,1-3H3.
What are the key properties of 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine has a molecular weight of 464.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine is sourced from PubChem (CID 138676810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).