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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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

C91H83ClN24O11S — CID 161083230

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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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

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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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 (PubChem CID 161083230) has the molecular formula C91H83ClN24O11S and a molecular weight of 1756.34 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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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.

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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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
• PubChem CID: 161083230
• Molecular Formula: C91H83ClN24O11S
• Molecular Weight: 1756.34 g/mol
• Exact Mass: 1754.61
• 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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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
• SMILES: CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)O)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/C24H22N6O4.C24H24N6O3.C23H20N6O2.C20H17ClN6O2S/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;1-2-29-22-21(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/h3-10,14H,2,11-13H2,1H3,(H,31,32)(H,27,33,34);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: UGEFGYQCBGAIGW-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 417.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1756.34
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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?

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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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 (CID 161083230) 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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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.

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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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?

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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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 is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)O)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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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?

The InChIKey is UGEFGYQCBGAIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4.C24H24N6O3.C23H20N6O2.C20H17ClN6O2S/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;1-2-29-22-21(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/h3-10,14H,2,11-13H2,1H3,(H,31,32)(H,27,33,34);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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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?

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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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 has a molecular weight of 1756.34 g/mol, XLogP of 8.96, 24 rotatable bonds, 6 hydrogen bond donors, and 31 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;3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)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 is sourced from PubChem (CID 161083230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).