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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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

C100H97ClN30O10S2 — CID 162136093

About 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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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

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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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 162136093) has the molecular formula C100H97ClN30O10S2 and a molecular weight of 1978.66 g/mol. Its IUPAC name is 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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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: 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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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: 162136093
• Molecular Formula: C100H97ClN30O10S2
• Molecular Weight: 1978.66 g/mol
• Exact Mass: 1976.71
• IUPAC Name: 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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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(Cc1cn3c(n1)CCCC3)n2Cc1ccc(-c2ccn(C)n2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)OC)cc1
• InChI: InChI=1S/C26H28N8O2.C25H24N8O2S.C25H24N6O4.C24H21ClN8O2S/c1-3-33-24-23(25(35)29-26(33)36)34(15-17-7-9-18(10-8-17)20-11-13-31(2)30-20)22(28-24)14-19-16-32-12-5-4-6-21(32)27-19;1-4-32-22-21(23(34)28-24(32)35)33(13-16-5-7-17(8-6-16)19-9-10-30(3)29-19)20(27-22)11-18-14-31-12-15(2)36-25(31)26-18;1-3-30-23-22(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/h7-11,13,16H,3-6,12,14-15H2,1-2H3,(H,29,35,36);5-10,12,14H,4,11,13H2,1-3H3,(H,28,34,35);4-11,15H,3,12-14H2,1-2H3,(H,28,33,34);4-9,12-13H,3,10-11H2,1-2H3,(H,28,34,35)
• InChIKey: ZJHQUUOACQDNQT-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 440.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1978.66
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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 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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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 162136093) is 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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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 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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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 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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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(Cc1cn3c(n1)CCCC3)n2Cc1ccc(-c2ccn(C)n2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(CC(=O)OC)cc1.

What is the InChIKey of 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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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 ZJHQUUOACQDNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2.C25H24N8O2S.C25H24N6O4.C24H21ClN8O2S/c1-3-33-24-23(25(35)29-26(33)36)34(15-17-7-9-18(10-8-17)20-11-13-31(2)30-20)22(28-24)14-19-16-32-12-5-4-6-21(32)27-19;1-4-32-22-21(23(34)28-24(32)35)33(13-16-5-7-17(8-6-16)19-9-10-30(3)29-19)20(27-22)11-18-14-31-12-15(2)36-25(31)26-18;1-3-30-23-22(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/h7-11,13,16H,3-6,12,14-15H2,1-2H3,(H,29,35,36);5-10,12,14H,4,11,13H2,1-3H3,(H,28,34,35);4-11,15H,3,12-14H2,1-2H3,(H,28,33,34);4-9,12-13H,3,10-11H2,1-2H3,(H,28,34,35).

What are the key properties of 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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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?

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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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 1978.66 g/mol, XLogP of 10.66, 25 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 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-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[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 162136093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).