1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane

C50H54Cl2F6N10O8 — CID 157202412

IUPAC1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane
SMILESC.CCCCn1c(=O)c2c(nc(Nc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCO.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Nc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF3N5O3.C23H21ClF3N5O4.C2H6O.CH4/c1-3-4-12-32-21(34)19-20(31(2)23(32)35)30-22(33(19)14-15-8-10-16(25)11-9-15)29-17-6-5-7-18(13-17)36-24(26,27)28;1-30-19-18(20(34)31(22(30)35)10-3-11-33)32(13-14-6-8-15(24)9-7-14)21(29-19)28-16-4-2-5-17(12-16)36-23(25,26)27;1-2-3;/h5-11,13H,3-4,12,14H2,1-2H3,(H,29,30);2,4-9,12,33H,3,10-11,13H2,1H3,(H,28,29);3H,2H2,1H3;1H4
InChIKeyAQYJDEQLIMQWCS-UHFFFAOYSA-N
MW1107.94 g/mol
LogP9.30
Rot. Bonds16

About 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane

1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane (PubChem CID 157202412) has the molecular formula C50H54Cl2F6N10O8 and a molecular weight of 1107.94 g/mol. Its IUPAC name is 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane.

Molecular Properties

Compound Name1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane
PubChem CID157202412
Molecular FormulaC50H54Cl2F6N10O8
Molecular Weight1107.94 g/mol
Exact Mass1106.34
IUPAC Name1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane
SMILESC.CCCCn1c(=O)c2c(nc(Nc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCO.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Nc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF3N5O3.C23H21ClF3N5O4.C2H6O.CH4/c1-3-4-12-32-21(34)19-20(31(2)23(32)35)30-22(33(19)14-15-8-10-16(25)11-9-15)29-17-6-5-7-18(13-17)36-24(26,27)28;1-30-19-18(20(34)31(22(30)35)10-3-11-33)32(13-14-6-8-15(24)9-7-14)21(29-19)28-16-4-2-5-17(12-16)36-23(25,26)27;1-2-3;/h5-11,13H,3-4,12,14H2,1-2H3,(H,29,30);2,4-9,12,33H,3,10-11,13H2,1H3,(H,28,29);3H,2H2,1H3;1H4
InChIKeyAQYJDEQLIMQWCS-UHFFFAOYSA-N
XLogP9.30
TPSA206.62 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.94
LogP ≤ 59.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1-methyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
CID 16624000
3-[(2-Chloro-6-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-G]purine-2,4-dione
CID 16626642
1-Benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 46060765
7-[(2-Chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 10097947
7-(2-Chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029429
7-[(4-Chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 85473308
7-[(4-Chlorophenyl)methyl]-8-(3,5-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402775
7-[(4-Chlorophenyl)methyl]-8-(2,3-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
CID 90402816
7-[(4-Chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
CID 90402819
7-[(4-Chlorophenyl)methyl]-8-(2,3-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402824
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione
CID 90402838
7-[(4-Chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402926

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane?
The IUPAC name of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane (CID 157202412) is 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane.
What is the SMILES notation for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane?
The canonical SMILES for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane is C.CCCCn1c(=O)c2c(nc(Nc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCO.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Nc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane?
The InChIKey is AQYJDEQLIMQWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3.C23H21ClF3N5O4.C2H6O.CH4/c1-3-4-12-32-21(34)19-20(31(2)23(32)35)30-22(33(19)14-15-8-10-16(25)11-9-15)29-17-6-5-7-18(13-17)36-24(26,27)28;1-30-19-18(20(34)31(22(30)35)10-3-11-33)32(13-14-6-8-15(24)9-7-14)21(29-19)28-16-4-2-5-17(12-16)36-23(25,26)27;1-2-3;/h5-11,13H,3-4,12,14H2,1-2H3,(H,29,30);2,4-9,12,33H,3,10-11,13H2,1H3,(H,28,29);3H,2H2,1H3;1H4.
What are the key properties of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane?
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane has a molecular weight of 1107.94 g/mol, XLogP of 9.30, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane is sourced from PubChem (CID 157202412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).