7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide

C132H144ClF14N27O31S — CID 159081589

About 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide

7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 159081589) has the molecular formula C132H144ClF14N27O31S and a molecular weight of 2938.25 g/mol. Its IUPAC name is 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 159081589
• Molecular Formula: C132H144ClF14N27O31S
• Molecular Weight: 2938.25 g/mol
• Exact Mass: 2935.97
• IUPAC Name: 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: CCCn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.CN(C)S(=O)(=O)c1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(F)cc2)cc1.COCCCn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.Cc1cccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)n1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2CCC(F)(F)F.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1cncc(Cl)c1
• InChI: InChI=1S/C24H25F2N5O5.C24H26FN5O5S.C23H22ClF2N5O5.C21H26F2N4O6.C20H21F5N4O5.C20H24F2N4O5/c1-15-7-4-8-16(27-15)14-31-19-20(29(3)23(34)30(21(19)33)11-6-12-32)28-22(31)35-17-9-5-10-18(13-17)36-24(2,25)26;1-27(2)36(34,35)19-11-7-17(8-12-19)21-26-22-20(30(21)15-16-5-9-18(25)10-6-16)23(32)29(13-4-14-31)24(33)28(22)3;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;1-21(22,23)33-15-8-4-7-14(13-15)32-19-24-17-16(26(19)10-6-12-31-3)18(29)27(9-5-11-28)20(30)25(17)2;1-19(21,22)34-13-6-3-5-12(11-13)33-17-26-15-14(28(17)9-7-20(23,24)25)16(31)29(8-4-10-30)18(32)27(15)2;1-4-9-25-15-16(24(3)19(29)26(17(15)28)10-6-11-27)23-18(25)30-13-7-5-8-14(12-13)31-20(2,21)22/h4-5,7-10,13,32H,6,11-12,14H2,1-3H3;5-12,31H,4,13-15H2,1-3H3;3,5-6,9-12,32H,4,7-8,13H2,1-2H3;4,7-8,13,28H,5-6,9-12H2,1-3H3;3,5-6,11,30H,4,7-10H2,1-2H3;5,7-8,12,27H,4,6,9-11H2,1-3H3
• InChIKey: KAXTUUGDYMOUPY-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 656.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 57
• Rotatable Bonds: 55
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2938.25
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide (CID 159081589) is 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide is CCCn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.CN(C)S(=O)(=O)c1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(F)cc2)cc1.COCCCn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.Cc1cccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)n1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2CCC(F)(F)F.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1cncc(Cl)c1.

What is the InChIKey of 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is KAXTUUGDYMOUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O5.C24H26FN5O5S.C23H22ClF2N5O5.C21H26F2N4O6.C20H21F5N4O5.C20H24F2N4O5/c1-15-7-4-8-16(27-15)14-31-19-20(29(3)23(34)30(21(19)33)11-6-12-32)28-22(31)35-17-9-5-10-18(13-17)36-24(2,25)26;1-27(2)36(34,35)19-11-7-17(8-12-19)21-26-22-20(30(21)15-16-5-9-18(25)10-6-16)23(32)29(13-4-14-31)24(33)28(22)3;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;1-21(22,23)33-15-8-4-7-14(13-15)32-19-24-17-16(26(19)10-6-12-31-3)18(29)27(9-5-11-28)20(30)25(17)2;1-19(21,22)34-13-6-3-5-12(11-13)33-17-26-15-14(28(17)9-7-20(23,24)25)16(31)29(8-4-10-30)18(32)27(15)2;1-4-9-25-15-16(24(3)19(29)26(17(15)28)10-6-11-27)23-18(25)30-13-7-5-8-14(12-13)31-20(2,21)22/h4-5,7-10,13,32H,6,11-12,14H2,1-3H3;5-12,31H,4,13-15H2,1-3H3;3,5-6,9-12,32H,4,7-8,13H2,1-2H3;4,7-8,13,28H,5-6,9-12H2,1-3H3;3,5-6,11,30H,4,7-10H2,1-2H3;5,7-8,12,27H,4,6,9-11H2,1-3H3.

What are the key properties of 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide?

7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 2938.25 g/mol, XLogP of 14.95, 55 rotatable bonds, 6 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(3-methoxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione;4-[7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 159081589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).