3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid

C141H137N27O24 — CID 157289845

About 3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid

3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid (PubChem CID 157289845) has the molecular formula C141H137N27O24 and a molecular weight of 2593.81 g/mol. Its IUPAC name is 3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid
• PubChem CID: 157289845
• Molecular Formula: C141H137N27O24
• Molecular Weight: 2593.81 g/mol
• Exact Mass: 2592.03
• IUPAC Name: 3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid
• SMILES: CCOc1cc(-c2cccc(CC(C)(C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(CCCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CN(C)CCCOc1cc(-c2ccc(C(=O)O)cc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CN(C)CCOc1cc(-c2ccc(C(=O)O)cc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.O=C(O)CCc1cccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)c1.O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCCN3CCCC3)c2)cc1
• InChI: InChI=1S/C25H24N4O4.C24H23N5O4.C24H24N4O4.C23H23N5O4.C23H22N4O4.C22H21N5O4/c30-21(31)11-8-15-4-3-5-16(12-15)17-9-10-19(20(13-17)33-18-6-1-2-7-18)23-28-24-22(25(32)29-23)26-14-27-24;30-23-20-22(26-14-25-20)27-21(28-23)18-8-7-17(15-3-5-16(6-4-15)24(31)32)13-19(18)33-12-11-29-9-1-2-10-29;1-4-32-18-11-16(15-7-5-6-14(10-15)12-24(2,3)23(30)31)8-9-17(18)20-27-21-19(22(29)28-20)25-13-26-21;1-28(2)10-3-11-32-18-12-16(14-4-6-15(7-5-14)23(30)31)8-9-17(18)20-26-21-19(22(29)27-20)24-13-25-21;1-2-31-18-12-16(15-7-3-5-14(11-15)6-4-8-19(28)29)9-10-17(18)21-26-22-20(23(30)27-21)24-13-25-22;1-27(2)9-10-31-17-11-15(13-3-5-14(6-4-13)22(29)30)7-8-16(17)19-25-20-18(21(28)26-19)23-12-24-20/h3-5,9-10,12-14,18H,1-2,6-8,11H2,(H,30,31)(H2,26,27,28,29,32);3-8,13-14H,1-2,9-12H2,(H,31,32)(H2,25,26,27,28,30);5-11,13H,4,12H2,1-3H3,(H,30,31)(H2,25,26,27,28,29);4-9,12-13H,3,10-11H2,1-2H3,(H,30,31)(H2,24,25,26,27,29);3,5,7,9-13H,2,4,6,8H2,1H3,(H,28,29)(H2,24,25,26,27,30);3-8,11-12H,9-10H2,1-2H3,(H,29,30)(H2,23,24,25,26,28)
• InChIKey: BARBYRYKEZJFBL-UHFFFAOYSA-N
• XLogP: 20.92
• TPSA: 735.48 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 44
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2593.81
LogP ≤ 5	20.92
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid?

The IUPAC name of 3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid (CID 157289845) is 3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid.

What is the SMILES notation for 3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid?

The canonical SMILES for 3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid is CCOc1cc(-c2cccc(CC(C)(C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(CCCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CN(C)CCCOc1cc(-c2ccc(C(=O)O)cc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CN(C)CCOc1cc(-c2ccc(C(=O)O)cc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.O=C(O)CCc1cccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)c1.O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCCN3CCCC3)c2)cc1.

What is the InChIKey of 3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid?

The InChIKey is BARBYRYKEZJFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4.C24H23N5O4.C24H24N4O4.C23H23N5O4.C23H22N4O4.C22H21N5O4/c30-21(31)11-8-15-4-3-5-16(12-15)17-9-10-19(20(13-17)33-18-6-1-2-7-18)23-28-24-22(25(32)29-23)26-14-27-24;30-23-20-22(26-14-25-20)27-21(28-23)18-8-7-17(15-3-5-16(6-4-15)24(31)32)13-19(18)33-12-11-29-9-1-2-10-29;1-4-32-18-11-16(15-7-5-6-14(10-15)12-24(2,3)23(30)31)8-9-17(18)20-27-21-19(22(29)28-20)25-13-26-21;1-28(2)10-3-11-32-18-12-16(14-4-6-15(7-5-14)23(30)31)8-9-17(18)20-26-21-19(22(29)27-20)24-13-25-21;1-2-31-18-12-16(15-7-3-5-14(11-15)6-4-8-19(28)29)9-10-17(18)21-26-22-20(23(30)27-21)24-13-25-22;1-27(2)9-10-31-17-11-15(13-3-5-14(6-4-13)22(29)30)7-8-16(17)19-25-20-18(21(28)26-19)23-12-24-20/h3-5,9-10,12-14,18H,1-2,6-8,11H2,(H,30,31)(H2,26,27,28,29,32);3-8,13-14H,1-2,9-12H2,(H,31,32)(H2,25,26,27,28,30);5-11,13H,4,12H2,1-3H3,(H,30,31)(H2,25,26,27,28,29);4-9,12-13H,3,10-11H2,1-2H3,(H,30,31)(H2,24,25,26,27,29);3,5,7,9-13H,2,4,6,8H2,1H3,(H,28,29)(H2,24,25,26,27,30);3-8,11-12H,9-10H2,1-2H3,(H,29,30)(H2,23,24,25,26,28).

What are the key properties of 3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid?

3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid has a molecular weight of 2593.81 g/mol, XLogP of 20.92, 44 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid;4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-(dimethylamino)propoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]butanoic acid;3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid;4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid is sourced from PubChem (CID 157289845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).