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;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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

C125H135ClF4N34O13S — CID 158479312

IUPAC8-[(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;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(CC(C)=O)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CC(F)(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(F)(F)C2)cc1
InChIInChI=1S/C26H31N7O3.C26H29N7O3.C25H27F2N7O2.C25H28N6O3.C23H20ClF2N7O2S/c1-3-32-24-23(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;1-2-33-22-21(23(35)30-24(33)36)34(12-16-6-8-18(9-7-16)32-14-25(26,27)15-32)20(29-22)11-17-13-31-10-4-3-5-19(31)28-17;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/h7-10,14,20H,3-6,11-13,15-16H2,1-2H3,(H,29,34,35);8-11,16H,2-7,12-15H2,1H3,(H,29,35,36);6-9,13H,2-5,10-12,14-15H2,1H3,(H,30,35,36);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)
InChIKeyHHIALFGCKGEEJY-UHFFFAOYSA-N
MW2465.19 g/mol
LogP12.22
Rot. Bonds32

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;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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 158479312) has the molecular formula C125H135ClF4N34O13S and a molecular weight of 2465.19 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;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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 Name8-[(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;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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 CID158479312
Molecular FormulaC125H135ClF4N34O13S
Molecular Weight2465.19 g/mol
Exact Mass2463.03
IUPAC Name8-[(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;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(CC(C)=O)cc1.CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CC(F)(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(F)(F)C2)cc1
InChIInChI=1S/C26H31N7O3.C26H29N7O3.C25H27F2N7O2.C25H28N6O3.C23H20ClF2N7O2S/c1-3-32-24-23(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;1-2-33-22-21(23(35)30-24(33)36)34(12-16-6-8-18(9-7-16)32-14-25(26,27)15-32)20(29-22)11-17-13-31-10-4-3-5-19(31)28-17;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/h7-10,14,20H,3-6,11-13,15-16H2,1-2H3,(H,29,34,35);8-11,16H,2-7,12-15H2,1H3,(H,29,35,36);6-9,13H,2-5,10-12,14-15H2,1H3,(H,30,35,36);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)
InChIKeyHHIALFGCKGEEJY-UHFFFAOYSA-N
XLogP12.22
TPSA508.31 Ų
H-Bond Donors5
H-Bond Acceptors42
Rotatable Bonds32
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002465.19
LogP ≤ 512.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 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;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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 with MolForge

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Related Compounds

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
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-7-[(4-pyrrol-1-ylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)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 159861621
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
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
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-7-[(4-imidazol-1-ylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)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 161555279

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;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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 158479312) 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;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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(F)(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(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;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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 HHIALFGCKGEEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3.C26H29N7O3.C25H27F2N7O2.C25H28N6O3.C23H20ClF2N7O2S/c1-3-32-24-23(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;1-2-33-22-21(23(35)30-24(33)36)34(12-16-6-8-18(9-7-16)32-14-25(26,27)15-32)20(29-22)11-17-13-31-10-4-3-5-19(31)28-17;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/h7-10,14,20H,3-6,11-13,15-16H2,1-2H3,(H,29,34,35);8-11,16H,2-7,12-15H2,1H3,(H,29,35,36);6-9,13H,2-5,10-12,14-15H2,1H3,(H,30,35,36);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;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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 2465.19 g/mol, XLogP of 12.22, 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]-7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethylpurine-2,6-dione;7-[[4-(3,3-difluoroazetidin-1-yl)phenyl]methyl]-3-ethyl-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 158479312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).