9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine

C26H29N5O2S — CID 24896081

IUPAC9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CC(c2ccccc2)C2CCCC2)c1
InChIInChI=1S/C26H29N5O2S/c1-32-19-12-13-21(33-2)22(14-19)34-26-30-23-24(27)28-16-29-25(23)31(26)15-20(18-10-6-7-11-18)17-8-4-3-5-9-17/h3-5,8-9,12-14,16,18,20H,6-7,10-11,15H2,1-2H3,(H2,27,28,29)
InChIKeySKYHBKPPILKOPO-UHFFFAOYSA-N
MW475.62 g/mol
LogP5.55
Rot. Bonds8

About 9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine

9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine (PubChem CID 24896081) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
PubChem CID24896081
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CC(c2ccccc2)C2CCCC2)c1
InChIInChI=1S/C26H29N5O2S/c1-32-19-12-13-21(33-2)22(14-19)34-26-30-23-24(27)28-16-29-25(23)31(26)15-20(18-10-6-7-11-18)17-8-4-3-5-9-17/h3-5,8-9,12-14,16,18,20H,6-7,10-11,15H2,1-2H3,(H2,27,28,29)
InChIKeySKYHBKPPILKOPO-UHFFFAOYSA-N
XLogP5.55
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
The IUPAC name of 9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine (CID 24896081) is 9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine.
What is the SMILES notation for 9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
The canonical SMILES for 9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine is COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CC(c2ccccc2)C2CCCC2)c1.
What is the InChIKey of 9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
The InChIKey is SKYHBKPPILKOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-32-19-12-13-21(33-2)22(14-19)34-26-30-23-24(27)28-16-29-25(23)31(26)15-20(18-10-6-7-11-18)17-8-4-3-5-9-17/h3-5,8-9,12-14,16,18,20H,6-7,10-11,15H2,1-2H3,(H2,27,28,29).
What are the key properties of 9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine has a molecular weight of 475.62 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine is sourced from PubChem (CID 24896081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).