7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione

C140H155BrClF6N25O20 — CID 165093624

About 7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione

7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione (PubChem CID 165093624) has the molecular formula C140H155BrClF6N25O20 and a molecular weight of 2737.28 g/mol. Its IUPAC name is 7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione
• PubChem CID: 165093624
• Molecular Formula: C140H155BrClF6N25O20
• Molecular Weight: 2737.28 g/mol
• Exact Mass: 2734.07
• IUPAC Name: 7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione
• SMILES: CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cc(F)c(OC3CCC3)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CC(C)C3)nc1C)n2Cc1ccc(Cl)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C(F)(F)F)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C)n2Cc1ccc(Br)cc1.Cc1nc(OC2CCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C2CCC2)n1Cc1ccccc1
• InChI: InChI=1S/C29H33N5O4.C28H32BrN5O4.C28H32ClN5O4.C28H29F4N5O4.C27H29F2N5O4/c1-19-23(14-15-24(30-19)38-22-12-6-13-22)26-31-27-25(33(26)18-20-8-3-2-4-9-20)28(36)32(16-7-17-35)29(37)34(27)21-10-5-11-21;1-4-32-26-24(27(36)33(28(32)37)14-5-15-35)34(16-19-7-9-20(29)10-8-19)25(31-26)21-11-13-23(30-18(21)3)38-22-12-6-17(22)2;1-4-32-26-24(27(36)33(28(32)37)12-5-13-35)34(16-19-6-8-20(29)9-7-19)25(31-26)22-10-11-23(30-18(22)3)38-21-14-17(2)15-21;1-3-35-25-22(26(39)36(27(35)40)13-4-14-38)37(15-17-6-8-18(29)9-7-17)24(34-25)19-10-12-21(33-23(19)28(30,31)32)41-20-11-5-16(20)2;1-3-32-24-22(26(36)33(27(32)37)12-5-13-35)34(15-17-8-10-18(28)11-9-17)23(31-24)20-14-21(29)25(30-16(20)2)38-19-6-4-7-19/h2-4,8-9,14-15,21-22,35H,5-7,10-13,16-18H2,1H3;7-11,13,17,22,35H,4-6,12,14-16H2,1-3H3;6-11,17,21,35H,4-5,12-16H2,1-3H3;6-10,12,16,20,38H,3-5,11,13-15H2,1-2H3;8-11,14,19,35H,3-7,12-13,15H2,1-2H3
• InChIKey: XDAFNEQGNFNQKT-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 520.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 45
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2737.28
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione?

The IUPAC name of 7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione (CID 165093624) is 7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione.

What is the SMILES notation for 7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione?

The canonical SMILES for 7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cc(F)c(OC3CCC3)nc1C)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CC(C)C3)nc1C)n2Cc1ccc(Cl)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C(F)(F)F)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C)n2Cc1ccc(Br)cc1.Cc1nc(OC2CCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C2CCC2)n1Cc1ccccc1.

What is the InChIKey of 7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione?

The InChIKey is XDAFNEQGNFNQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4.C28H32BrN5O4.C28H32ClN5O4.C28H29F4N5O4.C27H29F2N5O4/c1-19-23(14-15-24(30-19)38-22-12-6-13-22)26-31-27-25(33(26)18-20-8-3-2-4-9-20)28(36)32(16-7-17-35)29(37)34(27)21-10-5-11-21;1-4-32-26-24(27(36)33(28(32)37)14-5-15-35)34(16-19-7-9-20(29)10-8-19)25(31-26)21-11-13-23(30-18(21)3)38-22-12-6-17(22)2;1-4-32-26-24(27(36)33(28(32)37)12-5-13-35)34(16-19-6-8-20(29)9-7-19)25(31-26)22-10-11-23(30-18(22)3)38-21-14-17(2)15-21;1-3-35-25-22(26(39)36(27(35)40)13-4-14-38)37(15-17-6-8-18(29)9-7-17)24(34-25)19-10-12-21(33-23(19)28(30,31)32)41-20-11-5-16(20)2;1-3-32-24-22(26(36)33(27(32)37)12-5-13-35)34(15-17-8-10-18(28)11-9-17)23(31-24)20-14-21(29)25(30-16(20)2)38-19-6-4-7-19/h2-4,8-9,14-15,21-22,35H,5-7,10-13,16-18H2,1H3;7-11,13,17,22,35H,4-6,12,14-16H2,1-3H3;6-11,17,21,35H,4-5,12-16H2,1-3H3;6-10,12,16,20,38H,3-5,11,13-15H2,1-2H3;8-11,14,19,35H,3-7,12-13,15H2,1-2H3.

What are the key properties of 7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione?

7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione has a molecular weight of 2737.28 g/mol, XLogP of 19.55, 45 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-3-cyclobutyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-bromophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]purine-2,6-dione is sourced from PubChem (CID 165093624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).