7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione

C105H87Cl2FN16O9 — CID 159859129

IUPAC7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2cnc3c2c(=O)n(Cc2ccc(F)cc2)c(=O)n3-c2ccc(Cl)cc2)cc1.Cc1ccc(Cn2c(=O)c3c(ncn3Cc3ccccc3)n(-c3cccc(Cl)c3)c2=O)cc1.Cc1ccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2ccccc2)cc1.Cc1ccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2ccccc2C)cc1
InChIInChI=1S/C27H24N4O2.C26H20ClFN4O3.C26H21ClN4O2.C26H22N4O2/c1-19-12-14-22(15-13-19)16-29-18-28-25-24(29)26(32)30(17-21-9-4-3-5-10-21)27(33)31(25)23-11-7-6-8-20(23)2;1-35-22-12-4-17(5-13-22)14-30-16-29-24-23(30)25(33)31(15-18-2-8-20(28)9-3-18)26(34)32(24)21-10-6-19(27)7-11-21;1-18-10-12-20(13-11-18)16-30-25(32)23-24(28-17-29(23)15-19-6-3-2-4-7-19)31(26(30)33)22-9-5-8-21(27)14-22;1-19-12-14-21(15-13-19)16-28-18-27-24-23(28)25(31)29(17-20-8-4-2-5-9-20)26(32)30(24)22-10-6-3-7-11-22/h3-15,18H,16-17H2,1-2H3;2-13,16H,14-15H2,1H3;2-14,17H,15-16H2,1H3;2-15,18H,16-17H2,1H3
InChIKeyNQXHTYJDPZAREY-UHFFFAOYSA-N
MW1806.86 g/mol
LogP16.47
Rot. Bonds21

About 7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione

7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione (PubChem CID 159859129) has the molecular formula C105H87Cl2FN16O9 and a molecular weight of 1806.86 g/mol. Its IUPAC name is 7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
PubChem CID159859129
Molecular FormulaC105H87Cl2FN16O9
Molecular Weight1806.86 g/mol
Exact Mass1804.62
IUPAC Name7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2cnc3c2c(=O)n(Cc2ccc(F)cc2)c(=O)n3-c2ccc(Cl)cc2)cc1.Cc1ccc(Cn2c(=O)c3c(ncn3Cc3ccccc3)n(-c3cccc(Cl)c3)c2=O)cc1.Cc1ccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2ccccc2)cc1.Cc1ccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2ccccc2C)cc1
InChIInChI=1S/C27H24N4O2.C26H20ClFN4O3.C26H21ClN4O2.C26H22N4O2/c1-19-12-14-22(15-13-19)16-29-18-28-25-24(29)26(32)30(17-21-9-4-3-5-10-21)27(33)31(25)23-11-7-6-8-20(23)2;1-35-22-12-4-17(5-13-22)14-30-16-29-24-23(30)25(33)31(15-18-2-8-20(28)9-3-18)26(34)32(24)21-10-6-19(27)7-11-21;1-18-10-12-20(13-11-18)16-30-25(32)23-24(28-17-29(23)15-19-6-3-2-4-7-19)31(26(30)33)22-9-5-8-21(27)14-22;1-19-12-14-21(15-13-19)16-28-18-27-24-23(28)25(31)29(17-20-8-4-2-5-9-20)26(32)30(24)22-10-6-3-7-11-22/h3-15,18H,16-17H2,1-2H3;2-13,16H,14-15H2,1H3;2-14,17H,15-16H2,1H3;2-15,18H,16-17H2,1H3
InChIKeyNQXHTYJDPZAREY-UHFFFAOYSA-N
XLogP16.47
TPSA256.51 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001806.86
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze 7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione with MolForge

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Related Compounds

3-(4-Chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061083
8-(3,4-Dichlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-(4-methoxyphenyl)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-(2-piperidin-1-ylethyl)purine-2,6-dione;7-[2-[di(propan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;1,3,8-trimethyl-7-(2-piperidin-1-ylethyl)purine-2,6-dione
CID 157197356
7-Benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-5-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione
CID 159564567
7-[(5-Chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione
CID 159598438
N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen
CID 160010794
7-[[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione;7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione;7-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]purine-2,6-dione;1,3-dimethyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]purine-2,6-dione;7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione;7-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 160115409
N-(4-tert-butylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(4-methylphenyl)ethyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 123686110
7-[[4-(3-Chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione;1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione;7-[[4-(3-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione;7-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione;7-[[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 157575928
1-[[4-(3-Chlorophenyl)-3-methylpiperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione;3,7-dimethyl-1-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione;1-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 157585939
N-(3-chloro-5-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)propanamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylpropanamide
CID 158405370
1-[[4-(2-Chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;bis(3,7-dimethyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]purine-2,6-dione);1-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione;1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 158946681
N-(5-chloro-2-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxy-5-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-methyl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-2-ylacetamide
CID 159322859

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione (CID 159859129) is 7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione is COc1ccc(Cn2cnc3c2c(=O)n(Cc2ccc(F)cc2)c(=O)n3-c2ccc(Cl)cc2)cc1.Cc1ccc(Cn2c(=O)c3c(ncn3Cc3ccccc3)n(-c3cccc(Cl)c3)c2=O)cc1.Cc1ccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2ccccc2)cc1.Cc1ccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2ccccc2C)cc1.
What is the InChIKey of 7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The InChIKey is NQXHTYJDPZAREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2.C26H20ClFN4O3.C26H21ClN4O2.C26H22N4O2/c1-19-12-14-22(15-13-19)16-29-18-28-25-24(29)26(32)30(17-21-9-4-3-5-10-21)27(33)31(25)23-11-7-6-8-20(23)2;1-35-22-12-4-17(5-13-22)14-30-16-29-24-23(30)25(33)31(15-18-2-8-20(28)9-3-18)26(34)32(24)21-10-6-19(27)7-11-21;1-18-10-12-20(13-11-18)16-30-25(32)23-24(28-17-29(23)15-19-6-3-2-4-7-19)31(26(30)33)22-9-5-8-21(27)14-22;1-19-12-14-21(15-13-19)16-28-18-27-24-23(28)25(31)29(17-20-8-4-2-5-9-20)26(32)30(24)22-10-6-3-7-11-22/h3-15,18H,16-17H2,1-2H3;2-13,16H,14-15H2,1H3;2-14,17H,15-16H2,1H3;2-15,18H,16-17H2,1H3.
What are the key properties of 7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 1806.86 g/mol, XLogP of 16.47, 21 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-benzyl-7-[(4-methylphenyl)methyl]-3-phenylpurine-2,6-dione;3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 159859129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).