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;methane

C50H50Cl2F6N8O9S2 — CID 157283739

IUPAC1-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;methane
SMILESC.CCCCn1c(=O)c2c(nc(S(=O)Cc3cccc(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.C24H22ClF3N4O5S.CH4/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;1-30-20-19(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;2,4-9,12,33H,3,10-11,13-14H2,1H3;1H4
InChIKeyAZZAYYQFPOTBIC-UHFFFAOYSA-N
MW1156.02 g/mol
LogP8.43
Rot. Bonds18

About 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;methane

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;methane (PubChem CID 157283739) has the molecular formula C50H50Cl2F6N8O9S2 and a molecular weight of 1156.02 g/mol. Its IUPAC name is 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;methane.

Molecular Properties

Compound Name1-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;methane
PubChem CID157283739
Molecular FormulaC50H50Cl2F6N8O9S2
Molecular Weight1156.02 g/mol
Exact Mass1154.24
IUPAC Name1-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;methane
SMILESC.CCCCn1c(=O)c2c(nc(S(=O)Cc3cccc(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.C24H22ClF3N4O5S.CH4/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;1-30-20-19(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;2,4-9,12,33H,3,10-11,13-14H2,1H3;1H4
InChIKeyAZZAYYQFPOTBIC-UHFFFAOYSA-N
XLogP8.43
TPSA196.47 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.02
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 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;methane with MolForge

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Related Compounds

7-[(4-Chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 85473308
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione
CID 90402453
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione
CID 90402823
7-(4-chlorobenzyl)-3-methyl-1-(3-(tetrahydro-2H-pyran-2-yloxy)propyl)-8-(3-(trifluoromethoxy)benzylthio)-1H-purine-2,6(3H,7H)-dione
CID 90402877
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione
CID 90402930
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]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403256
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]purine-2,6-dione
CID 90403404
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

Frequently Asked Questions

What is the IUPAC name of 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;methane?
The IUPAC name of 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;methane (CID 157283739) is 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;methane.
What is the SMILES notation for 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;methane?
The canonical SMILES for 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;methane is C.CCCCn1c(=O)c2c(nc(S(=O)Cc3cccc(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]methylsulfinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfinyl]purine-2,6-dione;methane?
The InChIKey is AZZAYYQFPOTBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4S.C24H22ClF3N4O5S.CH4/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;1-30-20-19(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;2,4-9,12,33H,3,10-11,13-14H2,1H3;1H4.
What are the key properties of 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;methane?
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;methane has a molecular weight of 1156.02 g/mol, XLogP of 8.43, 18 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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;methane is sourced from PubChem (CID 157283739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).