9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine

C21H22N6O — CID 138700991

IUPAC9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine
SMILESCCCCOc1nc(N)c2nc(-c3ccccn3)n(Cc3ccccc3)c2n1
InChIInChI=1S/C21H22N6O/c1-2-3-13-28-21-25-18(22)17-20(26-21)27(14-15-9-5-4-6-10-15)19(24-17)16-11-7-8-12-23-16/h4-12H,2-3,13-14H2,1H3,(H2,22,25,26)
InChIKeyBHEFPYPJHCDLSF-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.70
Rot. Bonds7

About 9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine

9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine (PubChem CID 138700991) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine.

Molecular Properties

Compound Name9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine
PubChem CID138700991
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine
SMILESCCCCOc1nc(N)c2nc(-c3ccccn3)n(Cc3ccccc3)c2n1
InChIInChI=1S/C21H22N6O/c1-2-3-13-28-21-25-18(22)17-20(26-21)27(14-15-9-5-4-6-10-15)19(24-17)16-11-7-8-12-23-16/h4-12H,2-3,13-14H2,1H3,(H2,22,25,26)
InChIKeyBHEFPYPJHCDLSF-UHFFFAOYSA-N
XLogP3.70
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-2-butoxy-8-(ethoxymethyl)purin-6-amine
CID 118517991
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
[6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate
CID 22928887
2-butoxy-9-[(2,6-difluorophenyl)methyl]-8-methylpurin-6-amine
CID 68855168
8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine
CID 22928913
8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine
CID 18440482
9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine
CID 71154032
2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine
CID 58234612
2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine
CID 58234481
9-benzyl-8-bromo-2-methoxypurin-6-amine
CID 11099680
3-[(4-methoxyphenyl)methyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine
CID 117164845
8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine
CID 18440494

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine?
The IUPAC name of 9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine (CID 138700991) is 9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine.
What is the SMILES notation for 9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine?
The canonical SMILES for 9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine is CCCCOc1nc(N)c2nc(-c3ccccn3)n(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine?
The InChIKey is BHEFPYPJHCDLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-2-3-13-28-21-25-18(22)17-20(26-21)27(14-15-9-5-4-6-10-15)19(24-17)16-11-7-8-12-23-16/h4-12H,2-3,13-14H2,1H3,(H2,22,25,26).
What are the key properties of 9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine?
9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine has a molecular weight of 374.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine is sourced from PubChem (CID 138700991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).