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

C44H40F6N10O4S2 — CID 160611627

IUPAC8-(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
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2ccccc2C(F)(F)F)c1.[H]/N=c1\ncn(CCc2ccccc2C(F)(F)F)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C22H20F3N5O2S/c1-31-14-7-8-16(32-2)17(11-14)33-21-28-18-19(26)27-12-30(20(18)29-21)10-9-13-5-3-4-6-15(13)22(23,24)25;1-31-14-7-8-16(32-2)17(11-14)33-21-29-18-19(26)27-12-28-20(18)30(21)10-9-13-5-3-4-6-15(13)22(23,24)25/h3-8,11-12,26H,9-10H2,1-2H3,(H,28,29);3-8,11-12H,9-10H2,1-2H3,(H2,26,27,28)/b26-19-;
InChIKeyCSMZFOJNSHUQLW-XDUZALLESA-N
MW950.99 g/mol
LogP9.51
Rot. Bonds14

About 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

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 (PubChem CID 160611627) has the molecular formula C44H40F6N10O4S2 and a molecular weight of 950.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID160611627
Molecular FormulaC44H40F6N10O4S2
Molecular Weight950.99 g/mol
Exact Mass950.26
IUPAC Name8-(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
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2ccccc2C(F)(F)F)c1.[H]/N=c1\ncn(CCc2ccccc2C(F)(F)F)c2nc(Sc3cc(OC)ccc3OC)[nH]c12
InChIInChI=1S/2C22H20F3N5O2S/c1-31-14-7-8-16(32-2)17(11-14)33-21-28-18-19(26)27-12-30(20(18)29-21)10-9-13-5-3-4-6-15(13)22(23,24)25;1-31-14-7-8-16(32-2)17(11-14)33-21-29-18-19(26)27-12-28-20(18)30(21)10-9-13-5-3-4-6-15(13)22(23,24)25/h3-8,11-12,26H,9-10H2,1-2H3,(H,28,29);3-8,11-12H,9-10H2,1-2H3,(H2,26,27,28)/b26-19-;
InChIKeyCSMZFOJNSHUQLW-XDUZALLESA-N
XLogP9.51
TPSA176.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.99
LogP ≤ 59.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 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 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
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
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-(3,5-dimethylphenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3,5-dimethylphenyl)ethyl]-7H-purin-6-imine
CID 159280060
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-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
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
8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-pyrrol-1-ylethyl)-7H-purin-6-imine
CID 135906955
(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 157353670

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2CCc2ccccc2C(F)(F)F)c1.[H]/N=c1\ncn(CCc2ccccc2C(F)(F)F)c2nc(Sc3cc(OC)ccc3OC)[nH]c12.
What is the InChIKey of 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?
The InChIKey is CSMZFOJNSHUQLW-XDUZALLESA-N. The full InChI is InChI=1S/2C22H20F3N5O2S/c1-31-14-7-8-16(32-2)17(11-14)33-21-28-18-19(26)27-12-30(20(18)29-21)10-9-13-5-3-4-6-15(13)22(23,24)25;1-31-14-7-8-16(32-2)17(11-14)33-21-29-18-19(26)27-12-28-20(18)30(21)10-9-13-5-3-4-6-15(13)22(23,24)25/h3-8,11-12,26H,9-10H2,1-2H3,(H,28,29);3-8,11-12H,9-10H2,1-2H3,(H2,26,27,28)/b26-19-;.
What are the key properties of 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?
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 has a molecular weight of 950.99 g/mol, XLogP of 9.51, 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-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-imine is sourced from PubChem (CID 160611627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).