[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol

C20H17F2N5O2 — CID 138700815

IUPAC[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CO)cc3F)c2n1
InChIInChI=1S/C20H17F2N5O2/c1-11-17-19(26-20(24-11)29-2)27(9-13-4-3-12(10-28)5-16(13)22)18(25-17)14-6-15(21)8-23-7-14/h3-8,28H,9-10H2,1-2H3
InChIKeyKMCHHTVSLPHVHC-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.02
Rot. Bonds5

About [3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol

[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol (PubChem CID 138700815) has the molecular formula C20H17F2N5O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is [3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol
PubChem CID138700815
Molecular FormulaC20H17F2N5O2
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CO)cc3F)c2n1
InChIInChI=1S/C20H17F2N5O2/c1-11-17-19(26-20(24-11)29-2)27(9-13-4-3-12(10-28)5-16(13)22)18(25-17)14-6-15(21)8-23-7-14/h3-8,28H,9-10H2,1-2H3
InChIKeyKMCHHTVSLPHVHC-UHFFFAOYSA-N
XLogP3.02
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
CID 159919613
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
[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
8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(2-methyl-3,4-dihydropyrazol-4-yl)methyl]purine
CID 166713747
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-[[(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 (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 145389900
5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile
CID 166713790

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol?
The IUPAC name of [3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol (CID 138700815) is [3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol.
What is the SMILES notation for [3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol?
The canonical SMILES for [3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol is COc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CO)cc3F)c2n1.
What is the InChIKey of [3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol?
The InChIKey is KMCHHTVSLPHVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O2/c1-11-17-19(26-20(24-11)29-2)27(9-13-4-3-12(10-28)5-16(13)22)18(25-17)14-6-15(21)8-23-7-14/h3-8,28H,9-10H2,1-2H3.
What are the key properties of [3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol?
[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol has a molecular weight of 397.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol is sourced from PubChem (CID 138700815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).