8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione

C95H92ClN31O10S3 — CID 161466347

About 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione

8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione (PubChem CID 161466347) has the molecular formula C95H92ClN31O10S3 and a molecular weight of 1959.64 g/mol. Its IUPAC name is 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione
• PubChem CID: 161466347
• Molecular Formula: C95H92ClN31O10S3
• Molecular Weight: 1959.64 g/mol
• Exact Mass: 1957.65
• IUPAC Name: 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione
• SMILES: CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(-n2cncn2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(CC(C)=O)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(N2CCCC2=O)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-n2cncn2)cc1
• InChI: InChI=1S/C25H25N7O3S.C24H25N9O2.C24H24N6O3S.C22H18ClN9O2S/c1-3-30-22-21(23(34)28-24(30)35)32(13-16-6-8-18(9-7-16)31-10-4-5-20(31)33)19(27-22)11-17-14-29-12-15(2)36-25(29)26-17;1-2-31-22-21(23(34)29-24(31)35)32(12-16-6-8-18(9-7-16)33-15-25-14-26-33)20(28-22)11-17-13-30-10-4-3-5-19(30)27-17;1-4-29-21-20(22(32)27-23(29)33)30(12-17-7-5-16(6-8-17)9-14(2)31)19(26-21)10-18-13-28-11-15(3)34-24(28)25-18;1-2-30-19-18(20(33)28-21(30)34)31(8-13-3-5-15(6-4-13)32-12-24-11-25-32)17(27-19)7-14-9-29-10-16(23)35-22(29)26-14/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,28,34,35);6-9,13-15H,2-5,10-12H2,1H3,(H,29,34,35);5-8,11,13H,4,9-10,12H2,1-3H3,(H,27,32,33);3-6,9-12H,2,7-8H2,1H3,(H,28,33,34)
• InChIKey: WCMJJZDUFHEBGZ-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 459.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 25
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1959.64
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

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-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione?

The IUPAC name of 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione (CID 161466347) is 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione.

What is the SMILES notation for 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione?

The canonical SMILES for 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(-n2cncn2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(CC(C)=O)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(N2CCCC2=O)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-n2cncn2)cc1.

What is the InChIKey of 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione?

The InChIKey is WCMJJZDUFHEBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S.C24H25N9O2.C24H24N6O3S.C22H18ClN9O2S/c1-3-30-22-21(23(34)28-24(30)35)32(13-16-6-8-18(9-7-16)31-10-4-5-20(31)33)19(27-22)11-17-14-29-12-15(2)36-25(29)26-17;1-2-31-22-21(23(34)29-24(31)35)32(12-16-6-8-18(9-7-16)33-15-25-14-26-33)20(28-22)11-17-13-30-10-4-3-5-19(30)27-17;1-4-29-21-20(22(32)27-23(29)33)30(12-17-7-5-16(6-8-17)9-14(2)31)19(26-21)10-18-13-28-11-15(3)34-24(28)25-18;1-2-30-19-18(20(33)28-21(30)34)31(8-13-3-5-15(6-4-13)32-12-24-11-25-32)17(27-19)7-14-9-29-10-16(23)35-22(29)26-14/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,28,34,35);6-9,13-15H,2-5,10-12H2,1H3,(H,29,34,35);5-8,11,13H,4,9-10,12H2,1-3H3,(H,27,32,33);3-6,9-12H,2,7-8H2,1H3,(H,28,33,34).

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

8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione has a molecular weight of 1959.64 g/mol, XLogP of 9.53, 25 rotatable bonds, 4 hydrogen bond donors, and 39 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-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopropyl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 161466347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).