7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C136H135Cl2F4N25O20 — CID 158977671

About 7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 158977671) has the molecular formula C136H135Cl2F4N25O20 and a molecular weight of 2586.63 g/mol. Its IUPAC name is 7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
• PubChem CID: 158977671
• Molecular Formula: C136H135Cl2F4N25O20
• Molecular Weight: 2586.63 g/mol
• Exact Mass: 2583.96
• IUPAC Name: 7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
• SMILES: CCc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)c1.COc1ccccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccccc1.Cc1ccccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccccc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1C(F)(F)F)n2Cc1ccccc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1Cl)n2Cc1ccccc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1F)n2Cc1ccccc1
• InChI: InChI=1S/C23H24ClN5O4.C23H21F3N4O3.C23H24N4O4.C23H24N4O3.C22H21ClN4O3.C22H21FN4O3/c1-3-15-6-4-7-18(12-15)33-22-26-20-19(29(22)14-17-9-8-16(24)13-25-17)21(31)28(10-5-11-30)23(32)27(20)2;1-28-20-18(21(32)29(22(28)33)12-7-13-31)30(14-15-8-3-2-4-9-15)19(27-20)16-10-5-6-11-17(16)23(24,25)26;1-25-21-19(22(29)26(23(25)30)13-8-14-28)27(15-16-9-4-3-5-10-16)20(24-21)17-11-6-7-12-18(17)31-2;1-16-9-6-7-12-18(16)20-24-21-19(27(20)15-17-10-4-3-5-11-17)22(29)26(13-8-14-28)23(30)25(21)2;2*1-25-20-18(21(29)26(22(25)30)12-7-13-28)27(14-15-8-3-2-4-9-15)19(24-20)16-10-5-6-11-17(16)23/h4,6-9,12-13,30H,3,5,10-11,14H2,1-2H3;2-6,8-11,31H,7,12-14H2,1H3;3-7,9-12,28H,8,13-15H2,1-2H3;3-7,9-12,28H,8,13-15H2,1-2H3;2*2-6,8-11,28H,7,12-14H2,1H3
• InChIKey: JOPFHIDHCGFEQW-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 523.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 39
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2586.63
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

The IUPAC name of 7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 158977671) is 7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

The canonical SMILES for 7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is CCc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)c1.COc1ccccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccccc1.Cc1ccccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccccc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1C(F)(F)F)n2Cc1ccccc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1Cl)n2Cc1ccccc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1F)n2Cc1ccccc1.

What is the InChIKey of 7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

The InChIKey is JOPFHIDHCGFEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4.C23H21F3N4O3.C23H24N4O4.C23H24N4O3.C22H21ClN4O3.C22H21FN4O3/c1-3-15-6-4-7-18(12-15)33-22-26-20-19(29(22)14-17-9-8-16(24)13-25-17)21(31)28(10-5-11-30)23(32)27(20)2;1-28-20-18(21(32)29(22(28)33)12-7-13-31)30(14-15-8-3-2-4-9-15)19(27-20)16-10-5-6-11-17(16)23(24,25)26;1-25-21-19(22(29)26(23(25)30)13-8-14-28)27(15-16-9-4-3-5-10-16)20(24-21)17-11-6-7-12-18(17)31-2;1-16-9-6-7-12-18(16)20-24-21-19(27(20)15-17-10-4-3-5-11-17)22(29)26(13-8-14-28)23(30)25(21)2;2*1-25-20-18(21(29)26(22(25)30)12-7-13-28)27(14-15-8-3-2-4-9-15)19(24-20)16-10-5-6-11-17(16)23/h4,6-9,12-13,30H,3,5,10-11,14H2,1-2H3;2-6,8-11,31H,7,12-14H2,1H3;3-7,9-12,28H,8,13-15H2,1-2H3;3-7,9-12,28H,8,13-15H2,1-2H3;2*2-6,8-11,28H,7,12-14H2,1H3.

What are the key properties of 7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 2586.63 g/mol, XLogP of 14.83, 39 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-8-(2-methoxyphenyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 158977671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).