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;methane

C77H82Cl3F9N12O12S3 — CID 159003148

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;methane
SMILESC.C.C.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
InChIInChI=1S/C25H24ClF3N4O4S.C25H24ClF3N4O3S.C24H22ClF3N4O5S.3CH4/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;3*1H4
InChIKeyJROYDKPNFSRWQC-UHFFFAOYSA-N
MW1741.12 g/mol
LogP15.29
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;methane

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;methane (PubChem CID 159003148) has the molecular formula C77H82Cl3F9N12O12S3 and a molecular weight of 1741.12 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;methane.

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;methane
PubChem CID159003148
Molecular FormulaC77H82Cl3F9N12O12S3
Molecular Weight1741.12 g/mol
Exact Mass1738.43
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;methane
SMILESC.C.C.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
InChIInChI=1S/C25H24ClF3N4O4S.C25H24ClF3N4O3S.C24H22ClF3N4O5S.3CH4/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;3*1H4
InChIKeyJROYDKPNFSRWQC-UHFFFAOYSA-N
XLogP15.29
TPSA267.52 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001741.12
LogP ≤ 515.29
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;methane with MolForge

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Related Compounds

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]sulfinyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 157299841
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione
CID 90440864
7-[(4-chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 130445457
8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 129112871
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90441055
CID 159979294
CID 159979294
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403115
1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione
CID 90441039
1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 162593363
7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402729
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402813
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 118863780

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;methane?
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;methane (CID 159003148) 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;methane.
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;methane?
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;methane is C.C.C.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;methane?
The InChIKey is JROYDKPNFSRWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4S.C25H24ClF3N4O3S.C24H22ClF3N4O5S.3CH4/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;3*1H4.
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;methane?
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;methane has a molecular weight of 1741.12 g/mol, XLogP of 15.29, 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;methane is sourced from PubChem (CID 159003148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).