6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic 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-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid

C117H113N25O20 — CID 161126364

About 6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic 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-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid

6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic 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-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid (PubChem CID 161126364) has the molecular formula C117H113N25O20 and a molecular weight of 2189.35 g/mol. Its IUPAC name is 6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic 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-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic 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-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid
• PubChem CID: 161126364
• Molecular Formula: C117H113N25O20
• Molecular Weight: 2189.35 g/mol
• Exact Mass: 2187.86
• IUPAC Name: 6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic 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-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid
• SMILES: 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(OCCN3CCCC3)c2)c1.O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)nc1.O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCCN3CCCC3)c2)cc1
• InChI: InChI=1S/C26H27N5O4.C24H23N5O4.C23H23N5O4.C22H19N5O4.C22H21N5O4/c32-22(33)9-6-17-4-3-5-18(14-17)19-7-8-20(21(15-19)35-13-12-31-10-1-2-11-31)24-29-25-23(26(34)30-24)27-16-28-25;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;1-28(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;28-21-18-20(25-11-24-18)26-19(27-21)15-7-5-12(9-17(15)31-14-3-1-2-4-14)16-8-6-13(10-23-16)22(29)30;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/h3-5,7-8,14-16H,1-2,6,9-13H2,(H,32,33)(H2,27,28,29,30,34);3-8,13-14H,1-2,9-12H2,(H,31,32)(H2,25,26,27,28,30);4-9,12-13H,3,10-11H2,1-2H3,(H,30,31)(H2,24,25,26,27,29);5-11,14H,1-4H2,(H,29,30)(H2,24,25,26,27,28);3-8,11-12H,9-10H2,1-2H3,(H,29,30)(H2,23,24,25,26,28)
• InChIKey: ULPMEXGKSUOIGI-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 630.65 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2189.35
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic 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-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid (CID 161126364) is 6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic 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-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid.

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

The canonical SMILES for 6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic 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-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid is 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(OCCN3CCCC3)c2)c1.O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)nc1.O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCCN3CCCC3)c2)cc1.

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

The InChIKey is ULPMEXGKSUOIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4.C24H23N5O4.C23H23N5O4.C22H19N5O4.C22H21N5O4/c32-22(33)9-6-17-4-3-5-18(14-17)19-7-8-20(21(15-19)35-13-12-31-10-1-2-11-31)24-29-25-23(26(34)30-24)27-16-28-25;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;1-28(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;28-21-18-20(25-11-24-18)26-19(27-21)15-7-5-12(9-17(15)31-14-3-1-2-4-14)16-8-6-13(10-23-16)22(29)30;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/h3-5,7-8,14-16H,1-2,6,9-13H2,(H,32,33)(H2,27,28,29,30,34);3-8,13-14H,1-2,9-12H2,(H,31,32)(H2,25,26,27,28,30);4-9,12-13H,3,10-11H2,1-2H3,(H,30,31)(H2,24,25,26,27,29);5-11,14H,1-4H2,(H,29,30)(H2,24,25,26,27,28);3-8,11-12H,9-10H2,1-2H3,(H,29,30)(H2,23,24,25,26,28).

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

6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic 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-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid has a molecular weight of 2189.35 g/mol, XLogP of 15.65, 36 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-3-carboxylic 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-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid;3-[3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 161126364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).