3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine

C21H19Cl2N5O2S — CID 135906921

IUPAC3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCc2ccc(Cl)cc2Cl)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/C21H19Cl2N5O2S/c1-29-14-5-6-16(30-2)17(10-14)31-21-26-18-19(24)25-11-28(20(18)27-21)8-7-12-3-4-13(22)9-15(12)23/h3-6,9-11,24H,7-8H2,1-2H3,(H,26,27)/b24-19-
InChIKeyCLMYBRQINWQSJH-CLCOLTQESA-N
MW476.39 g/mol
LogP4.96
Rot. Bonds7

About 3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine

3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine (PubChem CID 135906921) has the molecular formula C21H19Cl2N5O2S and a molecular weight of 476.39 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
PubChem CID135906921
Molecular FormulaC21H19Cl2N5O2S
Molecular Weight476.39 g/mol
Exact Mass475.06
IUPAC Name3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCc2ccc(Cl)cc2Cl)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/C21H19Cl2N5O2S/c1-29-14-5-6-16(30-2)17(10-14)31-21-26-18-19(24)25-11-28(20(18)27-21)8-7-12-3-4-13(22)9-15(12)23/h3-6,9-11,24H,7-8H2,1-2H3,(H,26,27)/b24-19-
InChIKeyCLMYBRQINWQSJH-CLCOLTQESA-N
XLogP4.96
TPSA88.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-pyrrol-1-ylethyl)-7H-purin-6-imine
CID 135906955
9-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 161386728
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-imine
CID 160611627
8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine
CID 136967449
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-iodophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3-iodophenyl)ethyl]-7H-purin-6-imine
CID 159287463
[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite
CID 136613786
9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine
CID 161425676
8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine
CID 162140973
3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine
CID 136967455
8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine
CID 161154046
4-[2-[8-(2,5-dimethoxyphenyl)-6-imino-7H-purin-3-yl]ethyl]-N,N-dimethylaniline
CID 175263524
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine
CID 162164284

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine (CID 135906921) is 3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine is [H]/N=c1\ncn(CCc2ccc(Cl)cc2Cl)c2nc(Sc3cc(OC)ccc3OC)[nH]c12.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine?
The InChIKey is CLMYBRQINWQSJH-CLCOLTQESA-N. The full InChI is InChI=1S/C21H19Cl2N5O2S/c1-29-14-5-6-16(30-2)17(10-14)31-21-26-18-19(24)25-11-28(20(18)27-21)8-7-12-3-4-13(22)9-15(12)23/h3-6,9-11,24H,7-8H2,1-2H3,(H,26,27)/b24-19-.
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine?
3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine has a molecular weight of 476.39 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine is sourced from PubChem (CID 135906921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).