8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine

C21H20FN5O2S — CID 24896169

IUPAC8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2ccc(F)cc2)c1
InChIInChI=1S/C21H20FN5O2S/c1-28-15-7-8-16(29-2)17(11-15)30-21-26-18-19(23)24-12-25-20(18)27(21)10-9-13-3-5-14(22)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H2,23,24,25)
InChIKeyHHJJCDGUESQKCG-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.96
Rot. Bonds7

About 8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine

8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine (PubChem CID 24896169) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine.

Molecular Properties

Compound Name8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine
PubChem CID24896169
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2ccc(F)cc2)c1
InChIInChI=1S/C21H20FN5O2S/c1-28-15-7-8-16(29-2)17(11-15)30-21-26-18-19(23)24-12-25-20(18)27(21)10-9-13-3-5-14(22)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H2,23,24,25)
InChIKeyHHJJCDGUESQKCG-UHFFFAOYSA-N
XLogP3.96
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine?
The IUPAC name of 8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine (CID 24896169) is 8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine.
What is the SMILES notation for 8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine?
The canonical SMILES for 8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine is COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2ccc(F)cc2)c1.
What is the InChIKey of 8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine?
The InChIKey is HHJJCDGUESQKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-28-15-7-8-16(29-2)17(11-15)30-21-26-18-19(23)24-12-25-20(18)27(21)10-9-13-3-5-14(22)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H2,23,24,25).
What are the key properties of 8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine?
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine has a molecular weight of 425.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine is sourced from PubChem (CID 24896169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).