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

C42H38Cl4N10O4S2 — CID 161386728

IUPAC9-[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
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2cccc(Cl)c2Cl)c1.[H]/N=c1\ncn(CCc2cccc(Cl)c2Cl)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C21H19Cl2N5O2S/c1-29-13-6-7-15(30-2)16(10-13)31-21-26-18-19(24)25-11-28(20(18)27-21)9-8-12-4-3-5-14(22)17(12)23;1-29-13-6-7-15(30-2)16(10-13)31-21-27-18-19(24)25-11-26-20(18)28(21)9-8-12-4-3-5-14(22)17(12)23/h3-7,10-11,24H,8-9H2,1-2H3,(H,26,27);3-7,10-11H,8-9H2,1-2H3,(H2,24,25,26)/b24-19-;
InChIKeyHTZHGOANMCELOM-BMGIYVBOSA-N
MW952.78 g/mol
LogP10.08
Rot. Bonds14

About 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

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 (PubChem CID 161386728) has the molecular formula C42H38Cl4N10O4S2 and a molecular weight of 952.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID161386728
Molecular FormulaC42H38Cl4N10O4S2
Molecular Weight952.78 g/mol
Exact Mass950.13
IUPAC Name9-[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
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2cccc(Cl)c2Cl)c1.[H]/N=c1\ncn(CCc2cccc(Cl)c2Cl)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C21H19Cl2N5O2S/c1-29-13-6-7-15(30-2)16(10-13)31-21-26-18-19(24)25-11-28(20(18)27-21)9-8-12-4-3-5-14(22)17(12)23;1-29-13-6-7-15(30-2)16(10-13)31-21-27-18-19(24)25-11-26-20(18)28(21)9-8-12-4-3-5-14(22)17(12)23/h3-7,10-11,24H,8-9H2,1-2H3,(H,26,27);3-7,10-11H,8-9H2,1-2H3,(H2,24,25,26)/b24-19-;
InChIKeyHTZHGOANMCELOM-BMGIYVBOSA-N
XLogP10.08
TPSA176.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.78
LogP ≤ 510.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2cccc(Cl)c2Cl)c1.[H]/N=c1\ncn(CCc2cccc(Cl)c2Cl)c2nc(Sc3cc(OC)ccc3OC)[nH]c12.
What is the InChIKey of 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?
The InChIKey is HTZHGOANMCELOM-BMGIYVBOSA-N. The full InChI is InChI=1S/2C21H19Cl2N5O2S/c1-29-13-6-7-15(30-2)16(10-13)31-21-26-18-19(24)25-11-28(20(18)27-21)9-8-12-4-3-5-14(22)17(12)23;1-29-13-6-7-15(30-2)16(10-13)31-21-27-18-19(24)25-11-26-20(18)28(21)9-8-12-4-3-5-14(22)17(12)23/h3-7,10-11,24H,8-9H2,1-2H3,(H,26,27);3-7,10-11H,8-9H2,1-2H3,(H2,24,25,26)/b24-19-;.
What are the key properties of 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?
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 has a molecular weight of 952.78 g/mol, XLogP of 10.08, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161386728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).