7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione

C141H139Cl2F13N28O26 — CID 158285003

About 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione

7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione (PubChem CID 158285003) has the molecular formula C141H139Cl2F13N28O26 and a molecular weight of 2959.71 g/mol. Its IUPAC name is 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione
• PubChem CID: 158285003
• Molecular Formula: C141H139Cl2F13N28O26
• Molecular Weight: 2959.71 g/mol
• Exact Mass: 2956.96
• IUPAC Name: 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione
• SMILES: CC(C)c1ccccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cn1.CCc1ccccc1Oc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccccc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1OC(F)(F)F)n2Cc1ccc(Cl)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(C(F)(F)F)nc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccccc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1cncc(F)c1
• InChI: InChI=1S/C24H26ClN5O3.C24H22F5N5O5.C24H24F2N4O5.C24H26N4O4.C23H22F3N5O5.C22H19ClF3N5O4/c1-15(2)18-7-4-5-8-19(18)21-27-22-20(30(21)14-17-10-9-16(25)13-26-17)23(32)29(11-6-12-31)24(33)28(22)3;1-23(25,26)39-16-6-3-5-15(11-16)38-21-31-19-18(20(36)33(9-4-10-35)22(37)32(19)2)34(21)13-14-7-8-17(30-12-14)24(27,28)29;1-24(25,26)35-18-11-6-10-17(14-18)34-22-27-20-19(30(22)15-16-8-4-3-5-9-16)21(32)29(12-7-13-31)23(33)28(20)2;1-3-18-12-7-8-13-19(18)32-23-25-21-20(28(23)16-17-10-5-4-6-11-17)22(30)27(14-9-15-29)24(31)26(21)2;1-23(25,26)36-17-6-3-5-16(10-17)35-21-28-19-18(31(21)13-14-9-15(24)12-27-11-14)20(33)30(7-4-8-32)22(34)29(19)2;1-29-19-17(20(33)30(21(29)34)9-4-10-32)31(12-14-8-7-13(23)11-27-14)18(28-19)15-5-2-3-6-16(15)35-22(24,25)26/h4-5,7-10,13,15,31H,6,11-12,14H2,1-3H3;3,5-8,11-12,35H,4,9-10,13H2,1-2H3;3-6,8-11,14,31H,7,12-13,15H2,1-2H3;4-8,10-13,29H,3,9,14-16H2,1-2H3;3,5-6,9-12,32H,4,7-8,13H2,1-2H3;2-3,5-8,11,32H,4,9-10,12H2,1H3
• InChIKey: GKRBVSCPFQAONP-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 617.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 54
• Rotatable Bonds: 49
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2959.71
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione?

The IUPAC name of 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione (CID 158285003) is 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione?

The canonical SMILES for 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione is CC(C)c1ccccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cn1.CCc1ccccc1Oc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccccc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1OC(F)(F)F)n2Cc1ccc(Cl)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(C(F)(F)F)nc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccccc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1cncc(F)c1.

What is the InChIKey of 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione?

The InChIKey is GKRBVSCPFQAONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3.C24H22F5N5O5.C24H24F2N4O5.C24H26N4O4.C23H22F3N5O5.C22H19ClF3N5O4/c1-15(2)18-7-4-5-8-19(18)21-27-22-20(30(21)14-17-10-9-16(25)13-26-17)23(32)29(11-6-12-31)24(33)28(22)3;1-23(25,26)39-16-6-3-5-15(11-16)38-21-31-19-18(20(36)33(9-4-10-35)22(37)32(19)2)34(21)13-14-7-8-17(30-12-14)24(27,28)29;1-24(25,26)35-18-11-6-10-17(14-18)34-22-27-20-19(30(22)15-16-8-4-3-5-9-16)21(32)29(12-7-13-31)23(33)28(20)2;1-3-18-12-7-8-13-19(18)32-23-25-21-20(28(23)16-17-10-5-4-6-11-17)22(30)27(14-9-15-29)24(31)26(21)2;1-23(25,26)36-17-6-3-5-16(10-17)35-21-28-19-18(31(21)13-14-9-15(24)12-27-11-14)20(33)30(7-4-8-32)22(34)29(19)2;1-29-19-17(20(33)30(21(29)34)9-4-10-32)31(12-14-8-7-13(23)11-27-14)18(28-19)15-5-2-3-6-16(15)35-22(24,25)26/h4-5,7-10,13,15,31H,6,11-12,14H2,1-3H3;3,5-8,11-12,35H,4,9-10,13H2,1-2H3;3-6,8-11,14,31H,7,12-13,15H2,1-2H3;4-8,10-13,29H,3,9,14-16H2,1-2H3;3,5-6,9-12,32H,4,7-8,13H2,1-2H3;2-3,5-8,11,32H,4,9-10,12H2,1H3.

What are the key properties of 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione?

7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione has a molecular weight of 2959.71 g/mol, XLogP of 18.07, 49 rotatable bonds, 6 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione is sourced from PubChem (CID 158285003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).