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

C42H40I2N10O4S2 — CID 159287463

IUPAC8-(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
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2cccc(I)c2)c1.[H]/N=c1\ncn(CCc2cccc(I)c2)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C21H20IN5O2S/c1-28-15-6-7-16(29-2)17(11-15)30-21-25-18-19(23)24-12-27(20(18)26-21)9-8-13-4-3-5-14(22)10-13;1-28-15-6-7-16(29-2)17(11-15)30-21-26-18-19(23)24-12-25-20(18)27(21)9-8-13-4-3-5-14(22)10-13/h3-7,10-12,23H,8-9H2,1-2H3,(H,25,26);3-7,10-12H,8-9H2,1-2H3,(H2,23,24,25)/b23-19-;
InChIKeySLARMAGGKOINID-PDEWKSAASA-N
MW1066.79 g/mol
LogP8.68
Rot. Bonds14

About 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

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 (PubChem CID 159287463) has the molecular formula C42H40I2N10O4S2 and a molecular weight of 1066.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID159287463
Molecular FormulaC42H40I2N10O4S2
Molecular Weight1066.79 g/mol
Exact Mass1066.08
IUPAC Name8-(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
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2cccc(I)c2)c1.[H]/N=c1\ncn(CCc2cccc(I)c2)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C21H20IN5O2S/c1-28-15-6-7-16(29-2)17(11-15)30-21-25-18-19(23)24-12-27(20(18)26-21)9-8-13-4-3-5-14(22)10-13;1-28-15-6-7-16(29-2)17(11-15)30-21-26-18-19(23)24-12-25-20(18)27(21)9-8-13-4-3-5-14(22)10-13/h3-7,10-12,23H,8-9H2,1-2H3,(H,25,26);3-7,10-12H,8-9H2,1-2H3,(H2,23,24,25)/b23-19-;
InChIKeySLARMAGGKOINID-PDEWKSAASA-N
XLogP8.68
TPSA176.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.79
LogP ≤ 58.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3,5-dimethylphenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3,5-dimethylphenyl)ethyl]-7H-purin-6-imine
CID 159280060
4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol
CID 158617147
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
9-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 159406452
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
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
8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-pyrrol-1-ylethyl)-7H-purin-6-imine
CID 135906955
3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 135906921
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-chlorophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-chlorophenyl)ethyl]-7H-purin-6-imine
CID 159888043
[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite
CID 136613786

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2cccc(I)c2)c1.[H]/N=c1\ncn(CCc2cccc(I)c2)c2nc(Sc3cc(OC)ccc3OC)[nH]c12.
What is the InChIKey of 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?
The InChIKey is SLARMAGGKOINID-PDEWKSAASA-N. The full InChI is InChI=1S/2C21H20IN5O2S/c1-28-15-6-7-16(29-2)17(11-15)30-21-25-18-19(23)24-12-27(20(18)26-21)9-8-13-4-3-5-14(22)10-13;1-28-15-6-7-16(29-2)17(11-15)30-21-26-18-19(23)24-12-25-20(18)27(21)9-8-13-4-3-5-14(22)10-13/h3-7,10-12,23H,8-9H2,1-2H3,(H,25,26);3-7,10-12H,8-9H2,1-2H3,(H2,23,24,25)/b23-19-;.
What are the key properties of 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?
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 has a molecular weight of 1066.79 g/mol, XLogP of 8.68, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159287463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).