8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione

C150H154F12N26O29 — CID 159940589

About 8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione

8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione (PubChem CID 159940589) has the molecular formula C150H154F12N26O29 and a molecular weight of 3013.01 g/mol. Its IUPAC name is 8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione
• PubChem CID: 159940589
• Molecular Formula: C150H154F12N26O29
• Molecular Weight: 3013.01 g/mol
• Exact Mass: 3011.12
• IUPAC Name: 8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione
• SMILES: CC(F)(F)Oc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3CCO)n2Cc2ccc(F)cc2)c1.CC(F)(F)Oc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3Cc3ccccn3)n2Cc2ccc(F)cc2)c1.CC(F)(F)Oc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3Cc3ccncc3)n2Cc2ccc(F)cc2)c1.CC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(F)cc2)n(C)c1=O.CCn1c(=O)n(CCCO)c(=O)c2c1nc(OC1CCC1)n2Cc1ccc(C)cc1.Cc1ccc(Cn2c(OC3CCC3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1
• InChI: InChI=1S/2C29H26F3N5O5.C25H25F3N4O6.C24H23F3N4O5.C22H28N4O4.C21H26N4O4/c1-29(31,32)42-23-5-2-4-22(16-23)41-27-34-25-24(36(27)17-19-6-8-21(30)9-7-19)26(39)35(14-3-15-38)28(40)37(25)18-20-10-12-33-13-11-20;1-29(31,32)42-23-8-4-7-22(16-23)41-27-34-25-24(36(27)17-19-9-11-20(30)12-10-19)26(39)35(14-5-15-38)28(40)37(25)18-21-6-2-3-13-33-21;1-25(27,28)38-19-5-2-4-18(14-19)37-23-29-21-20(32(23)15-16-6-8-17(26)9-7-16)22(35)31(10-3-12-33)24(36)30(21)11-13-34;1-14(32)12-31-21(33)19-20(29(3)23(31)34)28-22(30(19)13-15-7-9-16(25)10-8-15)35-17-5-4-6-18(11-17)36-24(2,26)27;1-3-24-19-18(20(28)25(22(24)29)12-5-13-27)26(14-16-10-8-15(2)9-11-16)21(23-19)30-17-6-4-7-17;1-14-7-9-15(10-8-14)13-25-17-18(22-20(25)29-16-5-3-6-16)23(2)21(28)24(19(17)27)11-4-12-26/h2,4-13,16,38H,3,14-15,17-18H2,1H3;2-4,6-13,16,38H,5,14-15,17-18H2,1H3;2,4-9,14,33-34H,3,10-13,15H2,1H3;4-11,14,32H,12-13H2,1-3H3;8-11,17,27H,3-7,12-14H2,1-2H3;7-10,16,26H,3-6,11-13H2,1-2H3
• InChIKey: OAVBHAGMTAQAAF-UHFFFAOYSA-N
• XLogP: 17.88
• TPSA: 630.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 55
• Rotatable Bonds: 56
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3013.01
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	55

Frequently Asked Questions

What is the IUPAC name of 8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione?

The IUPAC name of 8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione (CID 159940589) is 8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione.

What is the SMILES notation for 8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione?

The canonical SMILES for 8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione is CC(F)(F)Oc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3CCO)n2Cc2ccc(F)cc2)c1.CC(F)(F)Oc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3Cc3ccccn3)n2Cc2ccc(F)cc2)c1.CC(F)(F)Oc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3Cc3ccncc3)n2Cc2ccc(F)cc2)c1.CC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(F)cc2)n(C)c1=O.CCn1c(=O)n(CCCO)c(=O)c2c1nc(OC1CCC1)n2Cc1ccc(C)cc1.Cc1ccc(Cn2c(OC3CCC3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.

What is the InChIKey of 8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione?

The InChIKey is OAVBHAGMTAQAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H26F3N5O5.C25H25F3N4O6.C24H23F3N4O5.C22H28N4O4.C21H26N4O4/c1-29(31,32)42-23-5-2-4-22(16-23)41-27-34-25-24(36(27)17-19-6-8-21(30)9-7-19)26(39)35(14-3-15-38)28(40)37(25)18-20-10-12-33-13-11-20;1-29(31,32)42-23-8-4-7-22(16-23)41-27-34-25-24(36(27)17-19-9-11-20(30)12-10-19)26(39)35(14-5-15-38)28(40)37(25)18-21-6-2-3-13-33-21;1-25(27,28)38-19-5-2-4-18(14-19)37-23-29-21-20(32(23)15-16-6-8-17(26)9-7-16)22(35)31(10-3-12-33)24(36)30(21)11-13-34;1-14(32)12-31-21(33)19-20(29(3)23(31)34)28-22(30(19)13-15-7-9-16(25)10-8-15)35-17-5-4-6-18(11-17)36-24(2,26)27;1-3-24-19-18(20(28)25(22(24)29)12-5-13-27)26(14-16-10-8-15(2)9-11-16)21(23-19)30-17-6-4-7-17;1-14-7-9-15(10-8-14)13-25-17-18(22-20(25)29-16-5-3-6-16)23(2)21(28)24(19(17)27)11-4-12-26/h2,4-13,16,38H,3,14-15,17-18H2,1H3;2-4,6-13,16,38H,5,14-15,17-18H2,1H3;2,4-9,14,33-34H,3,10-13,15H2,1H3;4-11,14,32H,12-13H2,1-3H3;8-11,17,27H,3-7,12-14H2,1-2H3;7-10,16,26H,3-6,11-13H2,1-2H3.

What are the key properties of 8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione?

8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione has a molecular weight of 3013.01 g/mol, XLogP of 17.88, 56 rotatable bonds, 7 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclobutyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-cyclobutyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-2-ylmethyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-4-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 159940589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).