7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione

C113H106ClFN30O14S3 — CID 159054333

About 7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione

7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione (PubChem CID 159054333) has the molecular formula C113H106ClFN30O14S3 and a molecular weight of 2258.94 g/mol. Its IUPAC name is 7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione
• PubChem CID: 159054333
• Molecular Formula: C113H106ClFN30O14S3
• Molecular Weight: 2258.94 g/mol
• Exact Mass: 2256.73
• IUPAC Name: 7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione
• SMILES: CCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(F)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(OC)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(CC(C)=O)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)O)cc1
• InChI: InChI=1S/C24H22N6O4.C23H21ClN6O3S.C23H22N6O2.C22H22N6O3S.C21H19FN6O2S/c1-2-29-22-21(23(33)27-24(29)34)30(13-16-8-6-15(7-9-16)11-20(31)32)19(26-22)12-17-14-28-10-4-3-5-18(28)25-17;1-3-29-20-19(21(32)27-22(29)33)30(10-15-6-4-14(5-7-15)8-13(2)31)18(26-20)9-16-11-28-12-17(24)34-23(28)25-16;1-2-11-28-21-20(22(30)26-23(28)31)29(14-16-8-4-3-5-9-16)19(25-21)13-17-15-27-12-7-6-10-18(27)24-17;1-4-27-19-18(20(29)25-21(27)30)28(11-14-5-7-16(31-3)8-6-14)17(24-19)9-15-12-26-10-13(2)32-22(26)23-15;1-3-27-18-17(19(29)25-20(27)30)28(10-13-4-6-14(22)7-5-13)16(24-18)8-15-11-26-9-12(2)31-21(26)23-15/h3-10,14H,2,11-13H2,1H3,(H,31,32)(H,27,33,34);4-7,11-12H,3,8-10H2,1-2H3,(H,27,32,33);3-10,12,15H,2,11,13-14H2,1H3,(H,26,30,31);5-8,10,12H,4,9,11H2,1-3H3,(H,25,29,30);4-7,9,11H,3,8,10H2,1-2H3,(H,25,29,30)
• InChIKey: JXQZABGSTZHERT-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 513.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 31
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2258.94
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione?

The IUPAC name of 7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione (CID 159054333) is 7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione?

The canonical SMILES for 7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(F)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(OC)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(CC(C)=O)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)O)cc1.

What is the InChIKey of 7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione?

The InChIKey is JXQZABGSTZHERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4.C23H21ClN6O3S.C23H22N6O2.C22H22N6O3S.C21H19FN6O2S/c1-2-29-22-21(23(33)27-24(29)34)30(13-16-8-6-15(7-9-16)11-20(31)32)19(26-22)12-17-14-28-10-4-3-5-18(28)25-17;1-3-29-20-19(21(32)27-22(29)33)30(10-15-6-4-14(5-7-15)8-13(2)31)18(26-20)9-16-11-28-12-17(24)34-23(28)25-16;1-2-11-28-21-20(22(30)26-23(28)31)29(14-16-8-4-3-5-9-16)19(25-21)13-17-15-27-12-7-6-10-18(27)24-17;1-4-27-19-18(20(29)25-21(27)30)28(11-14-5-7-16(31-3)8-6-14)17(24-19)9-15-12-26-10-13(2)32-22(26)23-15;1-3-27-18-17(19(29)25-20(27)30)28(10-13-4-6-14(22)7-5-13)16(24-18)8-15-11-26-9-12(2)31-21(26)23-15/h3-10,14H,2,11-13H2,1H3,(H,31,32)(H,27,33,34);4-7,11-12H,3,8-10H2,1-2H3,(H,27,32,33);3-10,12,15H,2,11,13-14H2,1H3,(H,26,30,31);5-8,10,12H,4,9,11H2,1-3H3,(H,25,29,30);4-7,9,11H,3,8,10H2,1-2H3,(H,25,29,30).

What are the key properties of 7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione?

7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione has a molecular weight of 2258.94 g/mol, XLogP of 12.72, 31 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetic acid;3-ethyl-7-[(4-methoxyphenyl)methyl]-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 159054333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).