9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine

C23H26N6O2 — CID 138700732

IUPAC9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine
SMILESCCCCOc1nc(N)c2nc(-c3cncc(COC)c3)n(Cc3ccccc3)c2n1
InChIInChI=1S/C23H26N6O2/c1-3-4-10-31-23-27-20(24)19-22(28-23)29(14-16-8-6-5-7-9-16)21(26-19)18-11-17(15-30-2)12-25-13-18/h5-9,11-13H,3-4,10,14-15H2,1-2H3,(H2,24,27,28)
InChIKeyRAHXCVALWLGZBQ-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.84
Rot. Bonds9

About 9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine

9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine (PubChem CID 138700732) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine.

Molecular Properties

Compound Name9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine
PubChem CID138700732
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine
SMILESCCCCOc1nc(N)c2nc(-c3cncc(COC)c3)n(Cc3ccccc3)c2n1
InChIInChI=1S/C23H26N6O2/c1-3-4-10-31-23-27-20(24)19-22(28-23)29(14-16-8-6-5-7-9-16)21(26-19)18-11-17(15-30-2)12-25-13-18/h5-9,11-13H,3-4,10,14-15H2,1-2H3,(H2,24,27,28)
InChIKeyRAHXCVALWLGZBQ-UHFFFAOYSA-N
XLogP3.84
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-benzylamino-9-(2-tetrahydropyranyl)-9H-purine
CID 16834
2-Methoxy-6,7-Dimethyl-9-(4-Methylpyridin-3-Yl)imidazo[1,5-A]pyrido[3,2-E]pyrazine
CID 42629702
adenosine-derived inhibitor (Grp78), 6
CID 53310686
1-[2-(4-fluorophenyl)-3-(2-phenylmethoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]-N,N-dimethylmethanamine
CID 44419899
benzyl 3-((4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)methyl)piperidine-1-carboxylate
CID 9867983
2-[1-(1-Benzyloxycarbonylpiperidin-3-yl)-ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 15550584
3-(6-ethoxy-3-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 42602630
12-Methoxy-3-(2-methoxy-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629699
[3-[7-[(dimethylamino)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol
CID 46885624
3-[6-(2-Methoxyethyl)-3-pyridinyl]-2-methyl-8-pyridin-4-ylimidazo[1,2-a]pyrazine
CID 53380382
4-[3-[6-(Ethoxymethyl)-3-pyridinyl]-2-methylimidazo[1,2-a]pyrazin-8-yl]morpholine
CID 53380387
12-Methoxy-5,7-dimethyl-3-(2-methyl-3-pyridinyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648681

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine?
The IUPAC name of 9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine (CID 138700732) is 9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine.
What is the SMILES notation for 9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine?
The canonical SMILES for 9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine is CCCCOc1nc(N)c2nc(-c3cncc(COC)c3)n(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine?
The InChIKey is RAHXCVALWLGZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-3-4-10-31-23-27-20(24)19-22(28-23)29(14-16-8-6-5-7-9-16)21(26-19)18-11-17(15-30-2)12-25-13-18/h5-9,11-13H,3-4,10,14-15H2,1-2H3,(H2,24,27,28).
What are the key properties of 9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine?
9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine has a molecular weight of 418.50 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-butoxy-8-[5-(methoxymethyl)-3-pyridinyl]purin-6-amine is sourced from PubChem (CID 138700732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).