8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine

C20H24BrN5O — CID 69337041

IUPAC8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine
SMILESCCC=CCCCn1c(Br)nc2c(N)nc(OCCc3ccccc3)nc21
InChIInChI=1S/C20H24BrN5O/c1-2-3-4-5-9-13-26-18-16(23-19(26)21)17(22)24-20(25-18)27-14-12-15-10-7-6-8-11-15/h3-4,6-8,10-11H,2,5,9,12-14H2,1H3,(H2,22,24,25)
InChIKeyZZHYSVBWBZCSJZ-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.54
Rot. Bonds9

About 8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine

8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine (PubChem CID 69337041) has the molecular formula C20H24BrN5O and a molecular weight of 430.35 g/mol. Its IUPAC name is 8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine.

Molecular Properties

Compound Name8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine
PubChem CID69337041
Molecular FormulaC20H24BrN5O
Molecular Weight430.35 g/mol
Exact Mass429.12
IUPAC Name8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine
SMILESCCC=CCCCn1c(Br)nc2c(N)nc(OCCc3ccccc3)nc21
InChIInChI=1S/C20H24BrN5O/c1-2-3-4-5-9-13-26-18-16(23-19(26)21)17(22)24-20(25-18)27-14-12-15-10-7-6-8-11-15/h3-4,6-8,10-11H,2,5,9,12-14H2,1H3,(H2,22,24,25)
InChIKeyZZHYSVBWBZCSJZ-UHFFFAOYSA-N
XLogP4.54
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine
CID 18440388
8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine
CID 18440482
8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine
CID 18440490
9-ethyl-2-(2-phenylethoxy)purin-6-amine
CID 18440387
9-benzyl-8-bromo-2-methoxypurin-6-amine
CID 11099680
[1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid
CID 87621115
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine
CID 18440494
8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine
CID 22928913
2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile
CID 138700937
9-benzyl-2-butoxy-8-(ethoxymethyl)purin-6-amine
CID 118517991
9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine
CID 138700991

Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine?
The IUPAC name of 8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine (CID 69337041) is 8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine.
What is the SMILES notation for 8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine?
The canonical SMILES for 8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine is CCC=CCCCn1c(Br)nc2c(N)nc(OCCc3ccccc3)nc21.
What is the InChIKey of 8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine?
The InChIKey is ZZHYSVBWBZCSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O/c1-2-3-4-5-9-13-26-18-16(23-19(26)21)17(22)24-20(25-18)27-14-12-15-10-7-6-8-11-15/h3-4,6-8,10-11H,2,5,9,12-14H2,1H3,(H2,22,24,25).
What are the key properties of 8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine?
8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine has a molecular weight of 430.35 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine is sourced from PubChem (CID 69337041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).