9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine

C22H21ClN4O3S — CID 141194549

IUPAC9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine
SMILESCOc1cc(Sc2nc3cncnc3n2CCc2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C22H21ClN4O3S/c1-28-18-10-16(11-19(29-2)20(18)30-3)31-22-26-17-12-24-13-25-21(17)27(22)9-8-14-4-6-15(23)7-5-14/h4-7,10-13H,8-9H2,1-3H3
InChIKeySSBYIARJORLFPU-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.90
Rot. Bonds8

About 9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine

9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine (PubChem CID 141194549) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine.

Molecular Properties

Compound Name9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine
PubChem CID141194549
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine
SMILESCOc1cc(Sc2nc3cncnc3n2CCc2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C22H21ClN4O3S/c1-28-18-10-16(11-19(29-2)20(18)30-3)31-22-26-17-12-24-13-25-21(17)27(22)9-8-14-4-6-15(23)7-5-14/h4-7,10-13H,8-9H2,1-3H3
InChIKeySSBYIARJORLFPU-UHFFFAOYSA-N
XLogP4.90
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine?
The IUPAC name of 9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine (CID 141194549) is 9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine.
What is the SMILES notation for 9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine?
The canonical SMILES for 9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine is COc1cc(Sc2nc3cncnc3n2CCc2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of 9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine?
The InChIKey is SSBYIARJORLFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-28-18-10-16(11-19(29-2)20(18)30-3)31-22-26-17-12-24-13-25-21(17)27(22)9-8-14-4-6-15(23)7-5-14/h4-7,10-13H,8-9H2,1-3H3.
What are the key properties of 9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine?
9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine has a molecular weight of 456.96 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine is sourced from PubChem (CID 141194549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).