8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine

C23H23FN6O — CID 138700938

IUPAC8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCNC4)cc3)c2n1
InChIInChI=1S/C23H23FN6O/c1-14-20-22(29-23(27-14)31-2)30(21(28-20)18-9-19(24)12-26-11-18)13-15-3-5-16(6-4-15)17-7-8-25-10-17/h3-6,9,11-12,17,25H,7-8,10,13H2,1-2H3
InChIKeyNTXWWAYJPSKOPW-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.47
Rot. Bonds5

About 8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine

8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine (PubChem CID 138700938) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine.

Molecular Properties

Compound Name8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine
PubChem CID138700938
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCNC4)cc3)c2n1
InChIInChI=1S/C23H23FN6O/c1-14-20-22(29-23(27-14)31-2)30(21(28-20)18-9-19(24)12-26-11-18)13-15-3-5-16(6-4-15)17-7-8-25-10-17/h3-6,9,11-12,17,25H,7-8,10,13H2,1-2H3
InChIKeyNTXWWAYJPSKOPW-UHFFFAOYSA-N
XLogP3.47
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138676810
9-[[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
CID 138700764
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
2-ethyl-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine
CID 166713903
8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(2-methyl-3,4-dihydropyrazol-4-yl)methyl]purine
CID 166713747
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine
CID 138700983
9-[[2-fluoro-4-(piperidin-4-ylmethyl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
CID 159919613
8-(5-fluoro-3-pyridinyl)-2,6-dimethyl-9-[[1-(piperidin-3-ylmethyl)pyrazol-4-yl]methyl]purine;sulfane
CID 159494193
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
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-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine
CID 138700936

Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine?
The IUPAC name of 8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine (CID 138700938) is 8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine.
What is the SMILES notation for 8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine?
The canonical SMILES for 8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine is COc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCNC4)cc3)c2n1.
What is the InChIKey of 8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine?
The InChIKey is NTXWWAYJPSKOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-14-20-22(29-23(27-14)31-2)30(21(28-20)18-9-19(24)12-26-11-18)13-15-3-5-16(6-4-15)17-7-8-25-10-17/h3-6,9,11-12,17,25H,7-8,10,13H2,1-2H3.
What are the key properties of 8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine?
8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine has a molecular weight of 418.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine is sourced from PubChem (CID 138700938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).