7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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

C96H94N30O8S3 — CID 160811659

About 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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

7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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 (PubChem CID 160811659) has the molecular formula C96H94N30O8S3 and a molecular weight of 1892.21 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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.

Molecular Properties

• Compound Name: 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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
• PubChem CID: 160811659
• Molecular Formula: C96H94N30O8S3
• Molecular Weight: 1892.21 g/mol
• Exact Mass: 1890.70
• IUPAC Name: 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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
• 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(C)sc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1
• InChI: InChI=1S/C26H28N8O2.C25H24N8O2S.C24H22N8O2S.C21H20N6O2S/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;1-3-31-21-20(22(33)27-23(31)34)32(19(26-21)12-17-14-30-10-11-35-24(30)25-17)13-15-4-6-16(7-5-15)18-8-9-29(2)28-18;1-3-26-18-17(19(28)24-20(26)29)27(11-14-7-5-4-6-8-14)16(23-18)9-15-12-25-10-13(2)30-21(25)22-15/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);4-11,14H,3,12-13H2,1-2H3,(H,27,33,34);4-8,10,12H,3,9,11H2,1-2H3,(H,24,28,29)
• InChIKey: SEJJJXHTVLGUFE-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 413.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1892.21
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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?

The IUPAC name of 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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 (CID 160811659) is 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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.

What is the SMILES notation for 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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?

The canonical SMILES for 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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 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(C)sc3n1)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1.

What is the InChIKey of 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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?

The InChIKey is SEJJJXHTVLGUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2.C25H24N8O2S.C24H22N8O2S.C21H20N6O2S/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;1-3-31-21-20(22(33)27-23(31)34)32(19(26-21)12-17-14-30-10-11-35-24(30)25-17)13-15-4-6-16(7-5-15)18-8-9-29(2)28-18;1-3-26-18-17(19(28)24-20(26)29)27(11-14-7-5-4-6-8-14)16(23-18)9-15-12-25-10-13(2)30-21(25)22-15/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);4-11,14H,3,12-13H2,1-2H3,(H,27,33,34);4-8,10,12H,3,9,11H2,1-2H3,(H,24,28,29).

What are the key properties of 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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?

7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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 has a molecular weight of 1892.21 g/mol, XLogP of 10.66, 23 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]purine-2,6-dione;3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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 is sourced from PubChem (CID 160811659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).