8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine

C15H16BrClN6O — CID 22928913

IUPAC8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2nc(Br)n(Cc3ccc(Cl)nc3)c2n1
InChIInChI=1S/C15H16BrClN6O/c1-2-3-6-24-15-21-12(18)11-13(22-15)23(14(16)20-11)8-9-4-5-10(17)19-7-9/h4-5,7H,2-3,6,8H2,1H3,(H2,18,21,22)
InChIKeySWWJPZKLRFNHAJ-UHFFFAOYSA-N
MW411.69 g/mol
LogP3.45
Rot. Bonds6

About 8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine

8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine (PubChem CID 22928913) has the molecular formula C15H16BrClN6O and a molecular weight of 411.69 g/mol. Its IUPAC name is 8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine.

Molecular Properties

Compound Name8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine
PubChem CID22928913
Molecular FormulaC15H16BrClN6O
Molecular Weight411.69 g/mol
Exact Mass410.03
IUPAC Name8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2nc(Br)n(Cc3ccc(Cl)nc3)c2n1
InChIInChI=1S/C15H16BrClN6O/c1-2-3-6-24-15-21-12(18)11-13(22-15)23(14(16)20-11)8-9-4-5-10(17)19-7-9/h4-5,7H,2-3,6,8H2,1H3,(H2,18,21,22)
InChIKeySWWJPZKLRFNHAJ-UHFFFAOYSA-N
XLogP3.45
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.69
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine
CID 18440482
9-benzyl-8-bromo-2-methoxypurin-6-amine
CID 11099680
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
9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine
CID 138700991
CID 159412447
CID 159412447
8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine
CID 86617440
4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid
CID 143428565
methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate
CID 23079486
8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine
CID 23158548
8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine
CID 166713874

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine?
The IUPAC name of 8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine (CID 22928913) is 8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine.
What is the SMILES notation for 8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine?
The canonical SMILES for 8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine is CCCCOc1nc(N)c2nc(Br)n(Cc3ccc(Cl)nc3)c2n1.
What is the InChIKey of 8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine?
The InChIKey is SWWJPZKLRFNHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN6O/c1-2-3-6-24-15-21-12(18)11-13(22-15)23(14(16)20-11)8-9-4-5-10(17)19-7-9/h4-5,7H,2-3,6,8H2,1H3,(H2,18,21,22).
What are the key properties of 8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine?
8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine has a molecular weight of 411.69 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine is sourced from PubChem (CID 22928913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).