7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione

C137H151Cl3F6N26O26 — CID 162152749

About 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione (PubChem CID 162152749) has the molecular formula C137H151Cl3F6N26O26 and a molecular weight of 2798.22 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione
• PubChem CID: 162152749
• Molecular Formula: C137H151Cl3F6N26O26
• Molecular Weight: 2798.22 g/mol
• Exact Mass: 2795.03
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione
• SMILES: CCCc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(C)cc1.CCc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(C)cc1.Cc1ccc(Cn2c(OCCOc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCOc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cn1
• InChI: InChI=1S/C26H29F2N5O6.C25H26ClF2N5O6.C24H23ClF2N4O4.C23H23ClN4O4.C20H26N4O3.C19H24N4O3/c1-17-8-9-18(15-29-17)16-33-21-22(31(3)25(36)32(23(21)35)10-5-11-34)30-24(33)38-13-12-37-19-6-4-7-20(14-19)39-26(2,27)28;1-25(27,28)39-19-6-3-5-18(13-19)37-11-12-38-23-30-21-20(33(23)15-17-8-7-16(26)14-29-17)22(35)32(9-4-10-34)24(36)31(21)2;1-24(26,27)35-18-6-3-5-16(13-18)20-28-21-19(31(20)14-15-7-9-17(25)10-8-15)22(33)30(11-4-12-32)23(34)29(21)2;1-15-5-3-6-18(13-15)32-22-25-20-19(28(22)14-16-7-9-17(24)10-8-16)21(30)27(11-4-12-29)23(31)26(20)2;1-4-6-16-21-18-17(24(16)13-15-9-7-14(2)8-10-15)19(26)23(11-5-12-25)20(27)22(18)3;1-4-15-20-17-16(23(15)12-14-8-6-13(2)7-9-14)18(25)22(10-5-11-24)19(26)21(17)3/h4,6-9,14-15,34H,5,10-13,16H2,1-3H3;3,5-8,13-14,34H,4,9-12,15H2,1-2H3;3,5-10,13,32H,4,11-12,14H2,1-2H3;3,5-10,13,29H,4,11-12,14H2,1-2H3;7-10,25H,4-6,11-13H2,1-3H3;6-9,24H,4-5,10-12H2,1-3H3
• InChIKey: ZLKUMERMIWQOCK-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 591.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 52
• Rotatable Bonds: 52
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2798.22
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione (CID 162152749) is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione is CCCc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(C)cc1.CCc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(C)cc1.Cc1ccc(Cn2c(OCCOc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCOc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cn1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione?

The InChIKey is ZLKUMERMIWQOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O6.C25H26ClF2N5O6.C24H23ClF2N4O4.C23H23ClN4O4.C20H26N4O3.C19H24N4O3/c1-17-8-9-18(15-29-17)16-33-21-22(31(3)25(36)32(23(21)35)10-5-11-34)30-24(33)38-13-12-37-19-6-4-7-20(14-19)39-26(2,27)28;1-25(27,28)39-19-6-3-5-18(13-19)37-11-12-38-23-30-21-20(33(23)15-17-8-7-16(26)14-29-17)22(35)32(9-4-10-34)24(36)31(21)2;1-24(26,27)35-18-6-3-5-16(13-18)20-28-21-19(31(20)14-15-7-9-17(25)10-8-15)22(33)30(11-4-12-32)23(34)29(21)2;1-15-5-3-6-18(13-15)32-22-25-20-19(28(22)14-16-7-9-17(24)10-8-16)21(30)27(11-4-12-29)23(31)26(20)2;1-4-6-16-21-18-17(24(16)13-15-9-7-14(2)8-10-15)19(26)23(11-5-12-25)20(27)22(18)3;1-4-15-20-17-16(23(15)12-14-8-6-13(2)7-9-14)18(25)22(10-5-11-24)19(26)21(17)3/h4,6-9,14-15,34H,5,10-13,16H2,1-3H3;3,5-8,13-14,34H,4,9-12,15H2,1-2H3;3,5-10,13,32H,4,11-12,14H2,1-2H3;3,5-10,13,29H,4,11-12,14H2,1-2H3;7-10,25H,4-6,11-13H2,1-3H3;6-9,24H,4-5,10-12H2,1-3H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione?

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione has a molecular weight of 2798.22 g/mol, XLogP of 14.81, 52 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-ethyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylpurine-2,6-dione is sourced from PubChem (CID 162152749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).