7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione

C119H107N35O11S2 — CID 158116373

About 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione

7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione (PubChem CID 158116373) has the molecular formula C119H107N35O11S2 and a molecular weight of 2267.53 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione
• PubChem CID: 158116373
• Molecular Formula: C119H107N35O11S2
• Molecular Weight: 2267.53 g/mol
• Exact Mass: 2265.83
• IUPAC Name: 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione
• SMILES: CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CC=C3)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ccc(C)cn2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nc(C)no2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nccs2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3nc(C)sc3n1)n2Cc1ccccc1
• InChI: InChI=1S/C28H25N7O2.C25H22N8O3.C25H21N7O2S.C21H20N6O2.C20H19N7O2S/c1-3-34-26-25(27(36)32-28(34)37)35(24(31-26)14-21-17-33-13-5-4-6-23(33)30-21)16-19-8-10-20(11-9-19)22-12-7-18(2)15-29-22;1-3-32-22-21(23(34)29-25(32)35)33(13-16-7-9-17(10-8-16)24-26-15(2)30-36-24)20(28-22)12-18-14-31-11-5-4-6-19(31)27-18;1-2-31-22-21(23(33)29-25(31)34)32(14-16-6-8-17(9-7-16)24-26-10-12-35-24)20(28-22)13-18-15-30-11-4-3-5-19(30)27-18;1-2-26-19-18(20(28)24-21(26)29)27(12-14-7-4-3-5-8-14)17(23-19)11-15-13-25-10-6-9-16(25)22-15;1-3-25-17-16(18(28)23-19(25)29)26(10-13-7-5-4-6-8-13)15(22-17)9-14-11-27-20(21-14)30-12(2)24-27/h4-13,15,17H,3,14,16H2,1-2H3,(H,32,36,37);4-11,14H,3,12-13H2,1-2H3,(H,29,34,35);3-12,15H,2,13-14H2,1H3,(H,29,33,34);3-8,10,13H,2,9,11-12H2,1H3,(H,24,28,29);4-8,11H,3,9-10H2,1-2H3,(H,23,28,29)
• InChIKey: FRBBYZNBZHKDNX-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 528.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 43
• Rotatable Bonds: 28
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2267.53
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione?

The IUPAC name of 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione (CID 158116373) is 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione.

What is the SMILES notation for 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione?

The canonical SMILES for 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CC=C3)n2Cc1ccccc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ccc(C)cn2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nc(C)no2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2nccs2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3nc(C)sc3n1)n2Cc1ccccc1.

What is the InChIKey of 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione?

The InChIKey is FRBBYZNBZHKDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2.C25H22N8O3.C25H21N7O2S.C21H20N6O2.C20H19N7O2S/c1-3-34-26-25(27(36)32-28(34)37)35(24(31-26)14-21-17-33-13-5-4-6-23(33)30-21)16-19-8-10-20(11-9-19)22-12-7-18(2)15-29-22;1-3-32-22-21(23(34)29-25(32)35)33(13-16-7-9-17(10-8-16)24-26-15(2)30-36-24)20(28-22)12-18-14-31-11-5-4-6-19(31)27-18;1-2-31-22-21(23(33)29-25(31)34)32(14-16-6-8-17(9-7-16)24-26-10-12-35-24)20(28-22)13-18-15-30-11-4-3-5-19(30)27-18;1-2-26-19-18(20(28)24-21(26)29)27(12-14-7-4-3-5-8-14)17(23-19)11-15-13-25-10-6-9-16(25)22-15;1-3-25-17-16(18(28)23-19(25)29)26(10-13-7-5-4-6-8-13)15(22-17)9-14-11-27-20(21-14)30-12(2)24-27/h4-13,15,17H,3,14,16H2,1-2H3,(H,32,36,37);4-11,14H,3,12-13H2,1-2H3,(H,29,34,35);3-12,15H,2,13-14H2,1H3,(H,29,33,34);3-8,10,13H,2,9,11-12H2,1H3,(H,24,28,29);4-8,11H,3,9-10H2,1-2H3,(H,23,28,29).

What are the key properties of 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione?

7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione has a molecular weight of 2267.53 g/mol, XLogP of 13.16, 28 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-3-ethyl-8-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]purine-2,6-dione;7-benzyl-3-ethyl-8-(7H-pyrrolo[1,2-a]imidazol-2-ylmethyl)purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,3-thiazol-2-yl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 158116373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).