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

C140H154BrF10N25O20 — CID 157309384

About 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]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;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-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-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]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;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-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 157309384) has the molecular formula C140H154BrF10N25O20 and a molecular weight of 2776.81 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]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;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-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-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]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;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-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: 157309384
• Molecular Formula: C140H154BrF10N25O20
• Molecular Weight: 2776.81 g/mol
• Exact Mass: 2774.08
• IUPAC Name: 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]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;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-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(OC3CCC3(C)C)nc1C)n2Cc1ccc(F)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(F)(F)F)n2Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C)n2Cc1ccc(Br)cc1
• InChI: InChI=1S/C29H34FN5O4.C28H32BrN5O4.C28H29F4N5O4.C28H30F3N5O4.C27H29F2N5O4/c1-5-33-26-24(27(37)34(28(33)38)15-6-16-36)35(17-19-7-9-20(30)10-8-19)25(32-26)21-11-12-23(31-18(21)2)39-22-13-14-29(22,3)4;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;1-3-35-25-22(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;1-3-34-25-22(26(38)35(27(34)39)14-7-15-37)36(16-18-8-5-4-6-9-18)24(33-25)19-11-13-21(32-23(19)28(29,30)31)40-20-12-10-17(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/h7-12,22,36H,5-6,13-17H2,1-4H3;7-11,13,17,22,35H,4-6,12,14-16H2,1-3H3;6-10,12,16,20,38H,3-5,11,13-15H2,1-2H3;4-6,8-9,11,13,17,20,37H,3,7,10,12,14-16H2,1-2H3;8-11,14,19,35H,3-7,12-13,15H2,1-2H3
• InChIKey: BCVYTJSDNUKUTJ-UHFFFAOYSA-N
• XLogP: 19.67
• TPSA: 520.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 45
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2776.81
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]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;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-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-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]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;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-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 157309384) is 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]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;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-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-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]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;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-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-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]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;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-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(OC3CCC3(C)C)nc1C)n2Cc1ccc(F)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(F)(F)F)n2Cc1ccccc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C)n2Cc1ccc(Br)cc1.

What is the InChIKey of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]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;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-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 BCVYTJSDNUKUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4.C28H32BrN5O4.C28H29F4N5O4.C28H30F3N5O4.C27H29F2N5O4/c1-5-33-26-24(27(37)34(28(33)38)15-6-16-36)35(17-19-7-9-20(30)10-8-19)25(32-26)21-11-12-23(31-18(21)2)39-22-13-14-29(22,3)4;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;1-3-35-25-22(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;1-3-34-25-22(26(38)35(27(34)39)14-7-15-37)36(16-18-8-5-4-6-9-18)24(33-25)19-11-13-21(32-23(19)28(29,30)31)40-20-12-10-17(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/h7-12,22,36H,5-6,13-17H2,1-4H3;7-11,13,17,22,35H,4-6,12,14-16H2,1-3H3;6-10,12,16,20,38H,3-5,11,13-15H2,1-2H3;4-6,8-9,11,13,17,20,37H,3,7,10,12,14-16H2,1-2H3;8-11,14,19,35H,3-7,12-13,15H2,1-2H3.

What are the key properties of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]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;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-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-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]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;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-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 2776.81 g/mol, XLogP of 19.67, 45 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-2-(trifluoromethyl)-3-pyridinyl]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;8-(6-cyclobutyloxy-5-fluoro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-[6-(2,2-dimethylcyclobutyl)oxy-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 157309384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).