1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione

C74H70Cl3F9N12O12S3 — CID 158538931

IUPAC1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(S(=O)Cc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(SCc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCCO)c(=O)c2c1nc(S(=O)Cc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF3N4O4S.C25H24ClF3N4O3S.C24H22ClF3N4O5S/c1-3-4-12-32-22(34)20-21(31(2)24(32)35)30-23(33(20)14-16-8-10-18(26)11-9-16)38(36)15-17-6-5-7-19(13-17)37-25(27,28)29;1-3-4-12-32-22(34)20-21(31(2)24(32)35)30-23(33(20)14-16-8-10-18(26)11-9-16)37-15-17-6-5-7-19(13-17)36-25(27,28)29;1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(13-15-6-8-17(25)9-7-15)22(29-20)38(36)14-16-4-2-5-18(12-16)37-24(26,27)28/h5-11,13H,3-4,12,14-15H2,1-2H3;5-11,13H,3-4,12,14-15H2,1-2H3;2,4-9,12,33H,3,10-11,13-14H2,1H3
InChIKeyHOGZVTDHKUIONZ-UHFFFAOYSA-N
MW1692.99 g/mol
LogP13.38
Rot. Bonds27

About 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione

1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione (PubChem CID 158538931) has the molecular formula C74H70Cl3F9N12O12S3 and a molecular weight of 1692.99 g/mol. Its IUPAC name is 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione.

Molecular Properties

Compound Name1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
PubChem CID158538931
Molecular FormulaC74H70Cl3F9N12O12S3
Molecular Weight1692.99 g/mol
Exact Mass1690.33
IUPAC Name1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(S(=O)Cc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(SCc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCCO)c(=O)c2c1nc(S(=O)Cc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF3N4O4S.C25H24ClF3N4O3S.C24H22ClF3N4O5S/c1-3-4-12-32-22(34)20-21(31(2)24(32)35)30-23(33(20)14-16-8-10-18(26)11-9-16)38(36)15-17-6-5-7-19(13-17)37-25(27,28)29;1-3-4-12-32-22(34)20-21(31(2)24(32)35)30-23(33(20)14-16-8-10-18(26)11-9-16)37-15-17-6-5-7-19(13-17)36-25(27,28)29;1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(13-15-6-8-17(25)9-7-15)22(29-20)38(36)14-16-4-2-5-18(12-16)37-24(26,27)28/h5-11,13H,3-4,12,14-15H2,1-2H3;5-11,13H,3-4,12,14-15H2,1-2H3;2,4-9,12,33H,3,10-11,13-14H2,1H3
InChIKeyHOGZVTDHKUIONZ-UHFFFAOYSA-N
XLogP13.38
TPSA267.52 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.99
LogP ≤ 513.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Analyze 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione with MolForge

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Related Compounds

7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
CID 90402453
7-(4-chlorobenzyl)-3-methyl-1-(3-(tetrahydro-2H-pyran-2-yloxy)propyl)-8-(3-(trifluoromethoxy)benzylsulfinyl)-1H-purine-2,6(3H,7H)-dione
CID 90403113
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione
CID 90440860
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfonylpurine-2,6-dione
CID 90440861
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione
CID 90440864
1-Butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione
CID 90441042
1-Butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
CID 90441044
7-[(4-Chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione
CID 90443430
7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-phosphanyloxypropyl)-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione
CID 117794021
7-[(4-Chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
CID 123819827
7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[(R)-[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
CID 129113131
7-[(4-Chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
CID 132047131

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione?
The IUPAC name of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione (CID 158538931) is 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione.
What is the SMILES notation for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione?
The canonical SMILES for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione is CCCCn1c(=O)c2c(nc(S(=O)Cc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCCn1c(=O)c2c(nc(SCc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCCO)c(=O)c2c1nc(S(=O)Cc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione?
The InChIKey is HOGZVTDHKUIONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4S.C25H24ClF3N4O3S.C24H22ClF3N4O5S/c1-3-4-12-32-22(34)20-21(31(2)24(32)35)30-23(33(20)14-16-8-10-18(26)11-9-16)38(36)15-17-6-5-7-19(13-17)37-25(27,28)29;1-3-4-12-32-22(34)20-21(31(2)24(32)35)30-23(33(20)14-16-8-10-18(26)11-9-16)37-15-17-6-5-7-19(13-17)36-25(27,28)29;1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(13-15-6-8-17(25)9-7-15)22(29-20)38(36)14-16-4-2-5-18(12-16)37-24(26,27)28/h5-11,13H,3-4,12,14-15H2,1-2H3;5-11,13H,3-4,12,14-15H2,1-2H3;2,4-9,12,33H,3,10-11,13-14H2,1H3.
What are the key properties of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione?
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione has a molecular weight of 1692.99 g/mol, XLogP of 13.38, 27 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]purine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione is sourced from PubChem (CID 158538931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).