2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate

C21H21N5O4S — CID 58893114

IUPAC2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate
SMILESCOc1cc(Sc2nc3c(N)ncnc3n2CCOC(C)=O)c(OC)c2ccccc12
InChIInChI=1S/C21H21N5O4S/c1-12(27)30-9-8-26-20-17(19(22)23-11-24-20)25-21(26)31-16-10-15(28-2)13-6-4-5-7-14(13)18(16)29-3/h4-7,10-11H,8-9H2,1-3H3,(H2,22,23,24)
InChIKeyUKXBQPMDEBCHKV-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.29
Rot. Bonds7

About 2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate

2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate (PubChem CID 58893114) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate.

Molecular Properties

Compound Name2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate
PubChem CID58893114
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate
SMILESCOc1cc(Sc2nc3c(N)ncnc3n2CCOC(C)=O)c(OC)c2ccccc12
InChIInChI=1S/C21H21N5O4S/c1-12(27)30-9-8-26-20-17(19(22)23-11-24-20)25-21(26)31-16-10-15(28-2)13-6-4-5-7-14(13)18(16)29-3/h4-7,10-11H,8-9H2,1-3H3,(H2,22,23,24)
InChIKeyUKXBQPMDEBCHKV-UHFFFAOYSA-N
XLogP3.29
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

8-(2,5-Dimethoxyphenyl)sulfanyl-9-[2-(4-fluorophenyl)ethyl]purin-6-amine
CID 24896169
8-(2,5-Dimethoxyphenyl)sulfanyl-9-[2-(2-fluorophenyl)ethyl]purin-6-amine
CID 24896251
8-(2,5-Dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine
CID 24896325
8-(2,5-Dimethoxy-phenylsulfanyl)-9-[2-(3-trifluoromethoxy-phenyl)-ethyl]-9H-purin-6-ylamine
CID 57850521
9-[2-(2,3-Difluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
CID 57850567
8-(2,5-Dimethoxyphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine
CID 57850635
9-[2-(3,5-Difluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
CID 57850712
9-[2-(2,4-Difluoro-phenyl)-ethyl]-8-(2,5-dimethoxy-phenylsulfanyl)-9H-purine-6-ylamine
CID 57850820
8-(2,5-Dimethoxy-biphenyl-3-ylsulfanyl)-9-pent-4-ynyl-9H-purin-6-ylamine
CID 16735067
8-(2,5-Dimethoxyphenyl)sulfanyl-9-[2-(2-methoxyphenyl)ethyl]purin-6-amine
CID 24895932
8-(2,5-Dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine
CID 24895934
9-(2-Cyclopentyl-2-phenylethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
CID 24896081

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate?
The IUPAC name of 2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate (CID 58893114) is 2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate.
What is the SMILES notation for 2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate?
The canonical SMILES for 2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate is COc1cc(Sc2nc3c(N)ncnc3n2CCOC(C)=O)c(OC)c2ccccc12.
What is the InChIKey of 2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate?
The InChIKey is UKXBQPMDEBCHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-12(27)30-9-8-26-20-17(19(22)23-11-24-20)25-21(26)31-16-10-15(28-2)13-6-4-5-7-14(13)18(16)29-3/h4-7,10-11H,8-9H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate?
2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate has a molecular weight of 439.50 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate is sourced from PubChem (CID 58893114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).