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

C99H103ClF2N28O10S — CID 161247676

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

8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;3-ethyl-7-[(4-imidazol-1-ylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione (PubChem CID 161247676) has the molecular formula C99H103ClF2N28O10S and a molecular weight of 1950.61 g/mol. Its IUPAC name is 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;3-ethyl-7-[(4-imidazol-1-ylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;3-ethyl-7-[(4-imidazol-1-ylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
• PubChem CID: 161247676
• Molecular Formula: C99H103ClF2N28O10S
• Molecular Weight: 1950.61 g/mol
• Exact Mass: 1948.78
• IUPAC Name: 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;3-ethyl-7-[(4-imidazol-1-ylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopyrrolidin-1-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(-n2ccnc2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(CC(C)=O)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CCCC2=O)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(N2CC(F)(F)C2)cc1
• InChI: InChI=1S/C26H29N7O3.C25H26N8O2.C25H28N6O3.C23H20ClF2N7O2S/c1-2-31-24-23(25(35)29-26(31)36)33(15-17-8-10-19(11-9-17)32-13-5-7-22(32)34)21(28-24)14-18-16-30-12-4-3-6-20(30)27-18;1-2-32-23-22(24(34)29-25(32)35)33(14-17-6-8-19(9-7-17)31-12-10-26-16-31)21(28-23)13-18-15-30-11-4-3-5-20(30)27-18;1-3-30-23-22(24(33)28-25(30)34)31(14-18-9-7-17(8-10-18)12-16(2)32)21(27-23)13-19-15-29-11-5-4-6-20(29)26-19;1-2-32-19-18(20(34)29-21(32)35)33(8-13-3-5-15(6-4-13)31-11-23(25,26)12-31)17(28-19)7-14-9-30-10-16(24)36-22(30)27-14/h8-11,16H,2-7,12-15H2,1H3,(H,29,35,36);6-10,12,15-16H,2-5,11,13-14H2,1H3,(H,29,34,35);7-10,15H,3-6,11-14H2,1-2H3,(H,28,33,34);3-6,9-10H,2,7-8,11-12H2,1H3,(H,29,34,35)
• InChIKey: VAVSOBRGEXMHLZ-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 419.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1950.61
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;3-ethyl-7-[(4-imidazol-1-ylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione?

The IUPAC name of 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;3-ethyl-7-[(4-imidazol-1-ylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione (CID 161247676) is 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;3-ethyl-7-[(4-imidazol-1-ylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopyrrolidin-1-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 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;3-ethyl-7-[(4-imidazol-1-ylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione?

The canonical SMILES for 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;3-ethyl-7-[(4-imidazol-1-ylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopyrrolidin-1-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(-n2ccnc2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(CC(C)=O)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CCCC2=O)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(N2CC(F)(F)C2)cc1.

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

The InChIKey is VAVSOBRGEXMHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3.C25H26N8O2.C25H28N6O3.C23H20ClF2N7O2S/c1-2-31-24-23(25(35)29-26(31)36)33(15-17-8-10-19(11-9-17)32-13-5-7-22(32)34)21(28-24)14-18-16-30-12-4-3-6-20(30)27-18;1-2-32-23-22(24(34)29-25(32)35)33(14-17-6-8-19(9-7-17)31-12-10-26-16-31)21(28-23)13-18-15-30-11-4-3-5-20(30)27-18;1-3-30-23-22(24(33)28-25(30)34)31(14-18-9-7-17(8-10-18)12-16(2)32)21(27-23)13-19-15-29-11-5-4-6-20(29)26-19;1-2-32-19-18(20(34)29-21(32)35)33(8-13-3-5-15(6-4-13)31-11-23(25,26)12-31)17(28-19)7-14-9-30-10-16(24)36-22(30)27-14/h8-11,16H,2-7,12-15H2,1H3,(H,29,35,36);6-10,12,15-16H,2-5,11,13-14H2,1H3,(H,29,34,35);7-10,15H,3-6,11-14H2,1-2H3,(H,28,33,34);3-6,9-10H,2,7-8,11-12H2,1H3,(H,29,34,35).

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

8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;3-ethyl-7-[(4-imidazol-1-ylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione has a molecular weight of 1950.61 g/mol, XLogP of 10.04, 25 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;3-ethyl-7-[(4-imidazol-1-ylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopropyl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 161247676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).