7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione

C138H138Cl2F6N26O20 — CID 162093988

About 7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione

7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 162093988) has the molecular formula C138H138Cl2F6N26O20 and a molecular weight of 2665.68 g/mol. Its IUPAC name is 7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione
• PubChem CID: 162093988
• Molecular Formula: C138H138Cl2F6N26O20
• Molecular Weight: 2665.68 g/mol
• Exact Mass: 2662.99
• IUPAC Name: 7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione
• SMILES: CCc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1.Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)cc1F.Cc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1.Cc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(C(C)(F)F)c1)n2Cc1ccccc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccccc1C(F)(F)F)n2Cc1ccc(Cl)cn1
• InChI: InChI=1S/C24H24F2N4O3.C24H26N4O3.2C23H24N4O3.C22H19ClF3N5O4.C22H21ClFN5O4/c1-24(25,26)18-11-6-10-17(14-18)20-27-21-19(30(20)15-16-8-4-3-5-9-16)22(32)29(12-7-13-31)23(33)28(21)2;1-3-17-11-7-12-19(15-17)21-25-22-20(28(21)16-18-9-5-4-6-10-18)23(30)27(13-8-14-29)24(31)26(22)2;2*1-16-8-6-11-18(14-16)20-24-21-19(27(20)15-17-9-4-3-5-10-17)22(29)26(12-7-13-28)23(30)25(21)2;1-29-18-17(19(33)30(21(29)34)9-4-10-32)31(12-14-8-7-13(23)11-27-14)20(28-18)35-16-6-3-2-5-15(16)22(24,25)26;1-13-4-7-16(10-17(13)24)33-21-26-19-18(29(21)12-15-6-5-14(23)11-25-15)20(31)28(8-3-9-30)22(32)27(19)2/h3-6,8-11,14,31H,7,12-13,15H2,1-2H3;4-7,9-12,15,29H,3,8,13-14,16H2,1-2H3;2*3-6,8-11,14,28H,7,12-13,15H2,1-2H3;2-3,5-8,11,32H,4,9-10,12H2,1H3;4-7,10-11,30H,3,8-9,12H2,1-2H3
• InChIKey: ZDZNNHCRQVYPSM-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 536.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 46
• Rotatable Bonds: 40
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2665.68
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione?

The IUPAC name of 7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 162093988) is 7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione?

The canonical SMILES for 7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione is CCc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1.Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)cc1F.Cc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1.Cc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(C(C)(F)F)c1)n2Cc1ccccc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccccc1C(F)(F)F)n2Cc1ccc(Cl)cn1.

What is the InChIKey of 7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione?

The InChIKey is ZDZNNHCRQVYPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3.C24H26N4O3.2C23H24N4O3.C22H19ClF3N5O4.C22H21ClFN5O4/c1-24(25,26)18-11-6-10-17(14-18)20-27-21-19(30(20)15-16-8-4-3-5-9-16)22(32)29(12-7-13-31)23(33)28(21)2;1-3-17-11-7-12-19(15-17)21-25-22-20(28(21)16-18-9-5-4-6-10-18)23(30)27(13-8-14-29)24(31)26(22)2;2*1-16-8-6-11-18(14-16)20-24-21-19(27(20)15-17-9-4-3-5-10-17)22(29)26(12-7-13-28)23(30)25(21)2;1-29-18-17(19(33)30(21(29)34)9-4-10-32)31(12-14-8-7-13(23)11-27-14)20(28-18)35-16-6-3-2-5-15(16)22(24,25)26;1-13-4-7-16(10-17(13)24)33-21-26-19-18(29(21)12-15-6-5-14(23)11-25-15)20(31)28(8-3-9-30)22(32)27(19)2/h3-6,8-11,14,31H,7,12-13,15H2,1-2H3;4-7,9-12,15,29H,3,8,13-14,16H2,1-2H3;2*3-6,8-11,14,28H,7,12-13,15H2,1-2H3;2-3,5-8,11,32H,4,9-10,12H2,1H3;4-7,10-11,30H,3,8-9,12H2,1-2H3.

What are the key properties of 7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione?

7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 2665.68 g/mol, XLogP of 16.07, 40 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-ethylphenyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;bis(7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione);7-[(5-chloro-2-pyridinyl)methyl]-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 162093988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).