9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine

C25H26F2N6 — CID 159919613

IUPAC9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
SMILESCc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CC4CCNCC4)cc3F)c2n1
InChIInChI=1S/C25H26F2N6/c1-15-23-25(31-16(2)30-15)33(24(32-23)20-11-21(26)13-29-12-20)14-19-4-3-18(10-22(19)27)9-17-5-7-28-8-6-17/h3-4,10-13,17,28H,5-9,14H2,1-2H3
InChIKeyNYFNPMTVGRMDBH-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.37
Rot. Bonds5

About 9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine

9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine (PubChem CID 159919613) has the molecular formula C25H26F2N6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine.

Molecular Properties

Compound Name9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
PubChem CID159919613
Molecular FormulaC25H26F2N6
Molecular Weight448.52 g/mol
Exact Mass448.22
IUPAC Name9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
SMILESCc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CC4CCNCC4)cc3F)c2n1
InChIInChI=1S/C25H26F2N6/c1-15-23-25(31-16(2)30-15)33(24(32-23)20-11-21(26)13-29-12-20)14-19-4-3-18(10-22(19)27)9-17-5-7-28-8-6-17/h3-4,10-13,17,28H,5-9,14H2,1-2H3
InChIKeyNYFNPMTVGRMDBH-UHFFFAOYSA-N
XLogP4.37
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine with MolForge

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Related Compounds

[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol
CID 138700815
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
8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane
CID 159494193
9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138676810
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
5-[9-[[4-[(8-ethyl-3-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]pyridine-3-carbonitrile
CID 166714029
2-ethyl-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine
CID 166713903
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
9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane
CID 159694423
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-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
CID 138700764

Frequently Asked Questions

What is the IUPAC name of 9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine?
The IUPAC name of 9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine (CID 159919613) is 9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine.
What is the SMILES notation for 9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine?
The canonical SMILES for 9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine is Cc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CC4CCNCC4)cc3F)c2n1.
What is the InChIKey of 9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine?
The InChIKey is NYFNPMTVGRMDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6/c1-15-23-25(31-16(2)30-15)33(24(32-23)20-11-21(26)13-29-12-20)14-19-4-3-18(10-22(19)27)9-17-5-7-28-8-6-17/h3-4,10-13,17,28H,5-9,14H2,1-2H3.
What are the key properties of 9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine?
9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine has a molecular weight of 448.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine is sourced from PubChem (CID 159919613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).