[6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate

C23H24N6O3 — CID 22928887

IUPAC[6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate
SMILESCCCCOc1nc(N)c2nc(OC(=O)c3ccccc3)n(Cc3ccc(C)nc3)c2n1
InChIInChI=1S/C23H24N6O3/c1-3-4-12-31-22-27-19(24)18-20(28-22)29(14-16-11-10-15(2)25-13-16)23(26-18)32-21(30)17-8-6-5-7-9-17/h5-11,13H,3-4,12,14H2,1-2H3,(H2,24,27,28)
InChIKeyWDOZLWSFBRCLMD-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.56
Rot. Bonds8

About [6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate

[6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate (PubChem CID 22928887) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is [6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate.

Molecular Properties

Compound Name[6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate
PubChem CID22928887
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name[6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate
SMILESCCCCOc1nc(N)c2nc(OC(=O)c3ccccc3)n(Cc3ccc(C)nc3)c2n1
InChIInChI=1S/C23H24N6O3/c1-3-4-12-31-22-27-19(24)18-20(28-22)29(14-16-11-10-15(2)25-13-16)23(26-18)32-21(30)17-8-6-5-7-9-17/h5-11,13H,3-4,12,14H2,1-2H3,(H2,24,27,28)
InChIKeyWDOZLWSFBRCLMD-UHFFFAOYSA-N
XLogP3.56
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate with MolForge

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Related Compounds

9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine
CID 138700991
8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine
CID 22928913
9-benzyl-2-butoxy-8-(ethoxymethyl)purin-6-amine
CID 118517991
2-butoxy-6-methylidene-8-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine
CID 157151464
2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine
CID 58234481
2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol
CID 170741806
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
CID 58942876
propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263343
S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
CID 87330156
2-butoxy-9-[(2,6-difluorophenyl)methyl]-8-methylpurin-6-amine
CID 68855168

Frequently Asked Questions

What is the IUPAC name of [6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate?
The IUPAC name of [6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate (CID 22928887) is [6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate.
What is the SMILES notation for [6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate?
The canonical SMILES for [6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate is CCCCOc1nc(N)c2nc(OC(=O)c3ccccc3)n(Cc3ccc(C)nc3)c2n1.
What is the InChIKey of [6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate?
The InChIKey is WDOZLWSFBRCLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-3-4-12-31-22-27-19(24)18-20(28-22)29(14-16-11-10-15(2)25-13-16)23(26-18)32-21(30)17-8-6-5-7-9-17/h5-11,13H,3-4,12,14H2,1-2H3,(H2,24,27,28).
What are the key properties of [6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate?
[6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate has a molecular weight of 432.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate is sourced from PubChem (CID 22928887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).