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

C42H38Cl2F2N10O4S2 — CID 159406452

IUPAC9-[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
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2ccc(F)cc2Cl)c1.[H]/N=c1\ncn(CCc2ccc(F)cc2Cl)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C21H19ClFN5O2S/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(23)9-15(12)22;1-29-14-5-6-16(30-2)17(10-14)31-21-27-18-19(24)25-11-26-20(18)28(21)8-7-12-3-4-13(23)9-15(12)22/h3-6,9-11,24H,7-8H2,1-2H3,(H,26,27);3-6,9-11H,7-8H2,1-2H3,(H2,24,25,26)/b24-19-;
InChIKeyTXKIVDMSGRTECQ-BMGIYVBOSA-N
MW919.87 g/mol
LogP9.05
Rot. Bonds14

About 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

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 (PubChem CID 159406452) has the molecular formula C42H38Cl2F2N10O4S2 and a molecular weight of 919.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID159406452
Molecular FormulaC42H38Cl2F2N10O4S2
Molecular Weight919.87 g/mol
Exact Mass918.19
IUPAC Name9-[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
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2ccc(F)cc2Cl)c1.[H]/N=c1\ncn(CCc2ccc(F)cc2Cl)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C21H19ClFN5O2S/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(23)9-15(12)22;1-29-14-5-6-16(30-2)17(10-14)31-21-27-18-19(24)25-11-26-20(18)28(21)8-7-12-3-4-13(23)9-15(12)22/h3-6,9-11,24H,7-8H2,1-2H3,(H,26,27);3-6,9-11H,7-8H2,1-2H3,(H2,24,25,26)/b24-19-;
InChIKeyTXKIVDMSGRTECQ-BMGIYVBOSA-N
XLogP9.05
TPSA176.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.87
LogP ≤ 59.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

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-(2,5-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
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
3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 135906921
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-[(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
8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-pyrrol-1-ylethyl)-7H-purin-6-imine
CID 135906955
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine
CID 87482763

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2ccc(F)cc2Cl)c1.[H]/N=c1\ncn(CCc2ccc(F)cc2Cl)c2nc(Sc3cc(OC)ccc3OC)[nH]c12.
What is the InChIKey of 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?
The InChIKey is TXKIVDMSGRTECQ-BMGIYVBOSA-N. The full InChI is InChI=1S/2C21H19ClFN5O2S/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(23)9-15(12)22;1-29-14-5-6-16(30-2)17(10-14)31-21-27-18-19(24)25-11-26-20(18)28(21)8-7-12-3-4-13(23)9-15(12)22/h3-6,9-11,24H,7-8H2,1-2H3,(H,26,27);3-6,9-11H,7-8H2,1-2H3,(H2,24,25,26)/b24-19-;.
What are the key properties of 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?
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 has a molecular weight of 919.87 g/mol, XLogP of 9.05, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159406452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).