2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine

C25H28FN7O2 — CID 138700997

IUPAC2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cccc(OCCN4CCCC4)c3)c2n1
InChIInChI=1S/C25H28FN7O2/c1-2-34-25-30-22(27)21-24(31-25)33(23(29-21)18-13-19(26)15-28-14-18)16-17-6-5-7-20(12-17)35-11-10-32-8-3-4-9-32/h5-7,12-15H,2-4,8-11,16H2,1H3,(H2,27,30,31)
InChIKeyDOUMIVMNFQNAKM-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.53
Rot. Bonds9

About 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine

2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine (PubChem CID 138700997) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine
PubChem CID138700997
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC Name2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cccc(OCCN4CCCC4)c3)c2n1
InChIInChI=1S/C25H28FN7O2/c1-2-34-25-30-22(27)21-24(31-25)33(23(29-21)18-13-19(26)15-28-14-18)16-17-6-5-7-20(12-17)35-11-10-32-8-3-4-9-32/h5-7,12-15H,2-4,8-11,16H2,1H3,(H2,27,30,31)
InChIKeyDOUMIVMNFQNAKM-UHFFFAOYSA-N
XLogP3.53
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine with MolForge

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Related Compounds

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
tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 138700790
3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile
CID 138701038
5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde
CID 138701020
[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol
CID 166713755
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-[[(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
2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine
CID 58234533
2-ethyl-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine
CID 166713903
6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazine-3,5-diamine
CID 58103107

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine (CID 138700997) is 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cccc(OCCN4CCCC4)c3)c2n1.
What is the InChIKey of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine?
The InChIKey is DOUMIVMNFQNAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-2-34-25-30-22(27)21-24(31-25)33(23(29-21)18-13-19(26)15-28-14-18)16-17-6-5-7-20(12-17)35-11-10-32-8-3-4-9-32/h5-7,12-15H,2-4,8-11,16H2,1H3,(H2,27,30,31).
What are the key properties of 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine?
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine has a molecular weight of 477.54 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 138700997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).