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

C46H50N10O4S2 — CID 159280060

IUPAC8-(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
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2cc(C)cc(C)c2)c1.[H]/N=c1\ncn(CCc2cc(C)cc(C)c2)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C23H25N5O2S/c1-14-9-15(2)11-16(10-14)7-8-28-13-25-21(24)20-22(28)27-23(26-20)31-19-12-17(29-3)5-6-18(19)30-4;1-14-9-15(2)11-16(10-14)7-8-28-22-20(21(24)25-13-26-22)27-23(28)31-19-12-17(29-3)5-6-18(19)30-4/h5-6,9-13,24H,7-8H2,1-4H3,(H,26,27);5-6,9-13H,7-8H2,1-4H3,(H2,24,25,26)/b24-21-;
InChIKeySIVWLOWQVUZGCR-KKPJOBIBSA-N
MW871.11 g/mol
LogP8.70
Rot. Bonds14

About 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

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 (PubChem CID 159280060) has the molecular formula C46H50N10O4S2 and a molecular weight of 871.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID159280060
Molecular FormulaC46H50N10O4S2
Molecular Weight871.11 g/mol
Exact Mass870.35
IUPAC Name8-(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
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2cc(C)cc(C)c2)c1.[H]/N=c1\ncn(CCc2cc(C)cc(C)c2)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C23H25N5O2S/c1-14-9-15(2)11-16(10-14)7-8-28-13-25-21(24)20-22(28)27-23(26-20)31-19-12-17(29-3)5-6-18(19)30-4;1-14-9-15(2)11-16(10-14)7-8-28-22-20(21(24)25-13-26-22)27-23(28)31-19-12-17(29-3)5-6-18(19)30-4/h5-6,9-13,24H,7-8H2,1-4H3,(H,26,27);5-6,9-13H,7-8H2,1-4H3,(H2,24,25,26)/b24-21-;
InChIKeySIVWLOWQVUZGCR-KKPJOBIBSA-N
XLogP8.70
TPSA176.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.11
LogP ≤ 58.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

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
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-[(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-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine
CID 162140973
3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 135906921
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-(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
bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
CID 158362655

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2cc(C)cc(C)c2)c1.[H]/N=c1\ncn(CCc2cc(C)cc(C)c2)c2nc(Sc3cc(OC)ccc3OC)[nH]c12.
What is the InChIKey of 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?
The InChIKey is SIVWLOWQVUZGCR-KKPJOBIBSA-N. The full InChI is InChI=1S/2C23H25N5O2S/c1-14-9-15(2)11-16(10-14)7-8-28-13-25-21(24)20-22(28)27-23(26-20)31-19-12-17(29-3)5-6-18(19)30-4;1-14-9-15(2)11-16(10-14)7-8-28-22-20(21(24)25-13-26-22)27-23(28)31-19-12-17(29-3)5-6-18(19)30-4/h5-6,9-13,24H,7-8H2,1-4H3,(H,26,27);5-6,9-13H,7-8H2,1-4H3,(H2,24,25,26)/b24-21-;.
What are the key properties of 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?
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 has a molecular weight of 871.11 g/mol, XLogP of 8.70, 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-(3,5-dimethylphenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3,5-dimethylphenyl)ethyl]-7H-purin-6-imine is sourced from PubChem (CID 159280060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).