9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine

C15H16BrN5O2S — CID 68521023

IUPAC9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2C(C)Br)c1
InChIInChI=1S/C15H16BrN5O2S/c1-8(16)21-14-12(13(17)18-7-19-14)20-15(21)24-11-6-9(22-2)4-5-10(11)23-3/h4-8H,1-3H3,(H2,17,18,19)
InChIKeyVKWXVOXZAGAXEK-UHFFFAOYSA-N
MW410.30 g/mol
LogP3.49
Rot. Bonds5

About 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine

9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine (PubChem CID 68521023) has the molecular formula C15H16BrN5O2S and a molecular weight of 410.30 g/mol. Its IUPAC name is 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
PubChem CID68521023
Molecular FormulaC15H16BrN5O2S
Molecular Weight410.30 g/mol
Exact Mass409.02
IUPAC Name9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2C(C)Br)c1
InChIInChI=1S/C15H16BrN5O2S/c1-8(16)21-14-12(13(17)18-7-19-14)20-15(21)24-11-6-9(22-2)4-5-10(11)23-3/h4-8H,1-3H3,(H2,17,18,19)
InChIKeyVKWXVOXZAGAXEK-UHFFFAOYSA-N
XLogP3.49
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
The IUPAC name of 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine (CID 68521023) is 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine.
What is the SMILES notation for 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
The canonical SMILES for 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine is COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2C(C)Br)c1.
What is the InChIKey of 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
The InChIKey is VKWXVOXZAGAXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O2S/c1-8(16)21-14-12(13(17)18-7-19-14)20-15(21)24-11-6-9(22-2)4-5-10(11)23-3/h4-8H,1-3H3,(H2,17,18,19).
What are the key properties of 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine has a molecular weight of 410.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine is sourced from PubChem (CID 68521023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).