7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate

C116H106Cl2N32O13S2 — CID 157271829

About 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate

7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate (PubChem CID 157271829) has the molecular formula C116H106Cl2N32O13S2 and a molecular weight of 2291.37 g/mol. Its IUPAC name is 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate
• PubChem CID: 157271829
• Molecular Formula: C116H106Cl2N32O13S2
• Molecular Weight: 2291.37 g/mol
• Exact Mass: 2288.74
• IUPAC Name: 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate
• SMILES: CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)OC)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CCO)cc1.O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3cn4ccccc4n3)n(Cc3ccccc3)c12
• InChI: InChI=1S/C25H24N6O4.C24H21ClN8O2S.C24H24N6O3.C23H20N6O2.C20H17ClN6O2S/c1-3-30-23-22(24(33)28-25(30)34)31(14-17-9-7-16(8-10-17)12-21(32)35-2)20(27-23)13-18-15-29-11-5-4-6-19(29)26-18;1-3-32-21-20(22(34)28-23(32)35)33(11-14-4-6-15(7-5-14)17-8-9-30(2)29-17)19(27-21)10-16-12-31-13-18(25)36-24(31)26-16;1-2-29-22-21(23(32)27-24(29)33)30(14-17-8-6-16(7-9-17)10-12-31)20(26-22)13-18-15-28-11-4-3-5-19(28)25-18;30-22-20-21(29(17-9-10-17)23(31)26-22)25-19(28(20)13-15-6-2-1-3-7-15)12-16-14-27-11-5-4-8-18(27)24-16;1-2-26-17-16(18(28)24-19(26)29)27(9-12-6-4-3-5-7-12)15(23-17)8-13-10-25-11-14(21)30-20(25)22-13/h4-11,15H,3,12-14H2,1-2H3,(H,28,33,34);4-9,12-13H,3,10-11H2,1-2H3,(H,28,34,35);3-9,11,15,31H,2,10,12-14H2,1H3,(H,27,32,33);1-8,11,14,17H,9-10,12-13H2,(H,26,30,31);3-7,10-11H,2,8-9H2,1H3,(H,24,28,29)
• InChIKey: AYQALCSZOZSWDC-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 514.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 30
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2291.37
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate?

The IUPAC name of 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate (CID 157271829) is 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate.

What is the SMILES notation for 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate?

The canonical SMILES for 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)OC)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CCO)cc1.O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3cn4ccccc4n3)n(Cc3ccccc3)c12.

What is the InChIKey of 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate?

The InChIKey is AYQALCSZOZSWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4.C24H21ClN8O2S.C24H24N6O3.C23H20N6O2.C20H17ClN6O2S/c1-3-30-23-22(24(33)28-25(30)34)31(14-17-9-7-16(8-10-17)12-21(32)35-2)20(27-23)13-18-15-29-11-5-4-6-19(29)26-18;1-3-32-21-20(22(34)28-23(32)35)33(11-14-4-6-15(7-5-14)17-8-9-30(2)29-17)19(27-21)10-16-12-31-13-18(25)36-24(31)26-16;1-2-29-22-21(23(32)27-24(29)33)30(14-17-8-6-16(7-9-17)10-12-31)20(26-22)13-18-15-28-11-4-3-5-19(28)25-18;30-22-20-21(29(17-9-10-17)23(31)26-22)25-19(28(20)13-15-6-2-1-3-7-15)12-16-14-27-11-5-4-8-18(27)24-16;1-2-26-17-16(18(28)24-19(26)29)27(9-12-6-4-3-5-7-12)15(23-17)8-13-10-25-11-14(21)30-20(25)22-13/h4-11,15H,3,12-14H2,1-2H3,(H,28,33,34);4-9,12-13H,3,10-11H2,1-2H3,(H,28,34,35);3-9,11,15,31H,2,10,12-14H2,1H3,(H,27,32,33);1-8,11,14,17H,9-10,12-13H2,(H,26,30,31);3-7,10-11H,2,8-9H2,1H3,(H,24,28,29).

What are the key properties of 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate?

7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate has a molecular weight of 2291.37 g/mol, XLogP of 12.36, 30 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethylpurine-2,6-dione;7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;methyl 2-[4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]phenyl]acetate is sourced from PubChem (CID 157271829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).