8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine

C23H25N5O2S — CID 24895934

IUPAC8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine
SMILESCCC(Cn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C23H25N5O2S/c1-4-15(16-8-6-5-7-9-16)13-28-22-20(21(24)25-14-26-22)27-23(28)31-19-12-17(29-2)10-11-18(19)30-3/h5-12,14-15H,4,13H2,1-3H3,(H2,24,25,26)
InChIKeyZSHSRCATTDMDDF-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.77
Rot. Bonds8

About 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine

8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine (PubChem CID 24895934) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine.

Molecular Properties

Compound Name8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine
PubChem CID24895934
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine
SMILESCCC(Cn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C23H25N5O2S/c1-4-15(16-8-6-5-7-9-16)13-28-22-20(21(24)25-14-26-22)27-23(28)31-19-12-17(29-2)10-11-18(19)30-3/h5-12,14-15H,4,13H2,1-3H3,(H2,24,25,26)
InChIKeyZSHSRCATTDMDDF-UHFFFAOYSA-N
XLogP4.77
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.77
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-phenylbutyl)purin-6-amine?
The IUPAC name of 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine (CID 24895934) is 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine.
What is the SMILES notation for 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine?
The canonical SMILES for 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine is CCC(Cn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21)c1ccccc1.
What is the InChIKey of 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine?
The InChIKey is ZSHSRCATTDMDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-4-15(16-8-6-5-7-9-16)13-28-22-20(21(24)25-14-26-22)27-23(28)31-19-12-17(29-2)10-11-18(19)30-3/h5-12,14-15H,4,13H2,1-3H3,(H2,24,25,26).
What are the key properties of 8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine?
8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine has a molecular weight of 435.55 g/mol, XLogP of 4.77, 8 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-phenylbutyl)purin-6-amine is sourced from PubChem (CID 24895934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).