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

C127H141ClF2N34O13S — CID 161286966

About 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]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]-3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]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 161286966) has the molecular formula C127H141ClF2N34O13S and a molecular weight of 2457.27 g/mol. Its IUPAC name is 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]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]-3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]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: 161286966
• Molecular Formula: C127H141ClF2N34O13S
• Molecular Weight: 2457.27 g/mol
• Exact Mass: 2455.08
• IUPAC Name: 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]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(CC(C)=O)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CC(C)(F)C2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CC(OC)C2)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(C)(F)C2)cc1
• InChI: InChI=1S/C26H30FN7O2.C26H31N7O3.C26H29N7O3.C25H28N6O3.C24H23ClFN7O2S/c1-3-33-23-22(24(35)30-25(33)36)34(13-17-7-9-19(10-8-17)32-15-26(2,27)16-32)21(29-23)12-18-14-31-11-5-4-6-20(31)28-18;1-3-32-24-23(25(34)29-26(32)35)33(13-17-7-9-19(10-8-17)31-15-20(16-31)36-2)22(28-24)12-18-14-30-11-5-4-6-21(30)27-18;1-2-31-24-23(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;1-3-30-23-22(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;1-3-32-20-19(21(34)29-22(32)35)33(9-14-4-6-16(7-5-14)31-12-24(2,26)13-31)18(28-20)8-15-10-30-11-17(25)36-23(30)27-15/h7-10,14H,3-6,11-13,15-16H2,1-2H3,(H,30,35,36);7-10,14,20H,3-6,11-13,15-16H2,1-2H3,(H,29,34,35);8-11,16H,2-7,12-15H2,1H3,(H,29,35,36);7-10,15H,3-6,11-14H2,1-2H3,(H,28,33,34);4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,29,34,35)
• InChIKey: VFVRJYMBIHNCLE-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 508.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 32
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2457.27
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

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]-3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]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]-3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]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 161286966) is 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]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]-3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]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]-3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]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(CC(C)=O)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CC(C)(F)C2)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CC(OC)C2)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(C)(F)C2)cc1.

What is the InChIKey of 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]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 VFVRJYMBIHNCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2.C26H31N7O3.C26H29N7O3.C25H28N6O3.C24H23ClFN7O2S/c1-3-33-23-22(24(35)30-25(33)36)34(13-17-7-9-19(10-8-17)32-15-26(2,27)16-32)21(29-23)12-18-14-31-11-5-4-6-20(31)28-18;1-3-32-24-23(25(34)29-26(32)35)33(13-17-7-9-19(10-8-17)31-15-20(16-31)36-2)22(28-24)12-18-14-30-11-5-4-6-21(30)27-18;1-2-31-24-23(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;1-3-30-23-22(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;1-3-32-20-19(21(34)29-22(32)35)33(9-14-4-6-16(7-5-14)31-12-24(2,26)13-31)18(28-20)8-15-10-30-11-17(25)36-23(30)27-15/h7-10,14H,3-6,11-13,15-16H2,1-2H3,(H,30,35,36);7-10,14,20H,3-6,11-13,15-16H2,1-2H3,(H,29,34,35);8-11,16H,2-7,12-15H2,1H3,(H,29,35,36);7-10,15H,3-6,11-14H2,1-2H3,(H,28,33,34);4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,29,34,35).

What are the key properties of 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]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]-3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]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 2457.27 g/mol, XLogP of 12.41, 32 rotatable bonds, 5 hydrogen bond donors, and 42 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-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[[4-(3-fluoro-3-methylazetidin-1-yl)phenyl]methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione;3-ethyl-7-[[4-(3-methoxyazetidin-1-yl)phenyl]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 161286966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).