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

C139H143Cl2F3N26O21 — CID 159564567

About 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

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 (PubChem CID 159564567) has the molecular formula C139H143Cl2F3N26O21 and a molecular weight of 2641.73 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159564567
• Molecular Formula: C139H143Cl2F3N26O21
• Molecular Weight: 2641.73 g/mol
• Exact Mass: 2639.03
• IUPAC Name: 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
• SMILES: CC(C)c1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)c1.COc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1.Cc1cc(F)cc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)c1.Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1.Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(C(C)(F)F)cc1)n2Cc1ccccc1
• InChI: InChI=1S/C24H26ClN5O4.C24H24F2N4O3.C23H24N4O4.2C23H24N4O3.C22H21ClFN5O4/c1-15(2)16-6-4-7-19(12-16)34-23-27-21-20(30(23)14-18-9-8-17(25)13-26-18)22(32)29(10-5-11-31)24(33)28(21)3;1-24(25,26)18-11-9-17(10-12-18)20-27-21-19(30(20)15-16-7-4-3-5-8-16)22(32)29(13-6-14-31)23(33)28(21)2;1-25-21-19(22(29)26(23(25)30)13-6-14-28)27(15-16-7-4-3-5-8-16)20(24-21)17-9-11-18(31-2)12-10-17;2*1-16-9-11-18(12-10-16)20-24-21-19(27(20)15-17-7-4-3-5-8-17)22(29)26(13-6-14-28)23(30)25(21)2;1-13-8-15(24)10-17(9-13)33-21-26-19-18(29(21)12-16-5-4-14(23)11-25-16)20(31)28(6-3-7-30)22(32)27(19)2/h4,6-9,12-13,15,31H,5,10-11,14H2,1-3H3;3-5,7-12,31H,6,13-15H2,1-2H3;3-5,7-12,28H,6,13-15H2,1-2H3;2*3-5,7-12,28H,6,13-15H2,1-2H3;4-5,8-11,30H,3,6-7,12H2,1-2H3
• InChIKey: MHAPERVUAXRXMA-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 545.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 47
• Rotatable Bonds: 41
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2641.73
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)c1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)c1.COc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1.Cc1cc(F)cc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)c1.Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1.Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(C(C)(F)F)cc1)n2Cc1ccccc1.

What is the InChIKey of 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?

The InChIKey is MHAPERVUAXRXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4.C24H24F2N4O3.C23H24N4O4.2C23H24N4O3.C22H21ClFN5O4/c1-15(2)16-6-4-7-19(12-16)34-23-27-21-20(30(23)14-18-9-8-17(25)13-26-18)22(32)29(10-5-11-31)24(33)28(21)3;1-24(25,26)18-11-9-17(10-12-18)20-27-21-19(30(20)15-16-7-4-3-5-8-16)22(32)29(13-6-14-31)23(33)28(21)2;1-25-21-19(22(29)26(23(25)30)13-6-14-28)27(15-16-7-4-3-5-8-16)20(24-21)17-9-11-18(31-2)12-10-17;2*1-16-9-11-18(12-10-16)20-24-21-19(27(20)15-17-7-4-3-5-8-17)22(29)26(13-6-14-28)23(30)25(21)2;1-13-8-15(24)10-17(9-13)33-21-26-19-18(29(21)12-16-5-4-14(23)11-25-16)20(31)28(6-3-7-30)22(32)27(19)2/h4,6-9,12-13,15,31H,5,10-11,14H2,1-3H3;3-5,7-12,31H,6,13-15H2,1-2H3;3-5,7-12,28H,6,13-15H2,1-2H3;2*3-5,7-12,28H,6,13-15H2,1-2H3;4-5,8-11,30H,3,6-7,12H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 2641.73 g/mol, XLogP of 15.62, 41 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159564567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).