7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

C113H110F12N28O9S — CID 159972531

IUPAC7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C1CCOCC1.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C1CS(=O)(=O)C1.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2CCO.COCCn1c(=O)n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3cccnc3C(C)C)ncc21
InChIInChI=1S/C30H30F3N7O2.C28H26F3N7O3S.C28H28F3N7O2.C27H26F3N7O2/c1-18(2)25-22(5-4-12-34-25)26-35-15-23-28(37-26)39(29(41)40(23)21-10-13-42-14-11-21)16-19-6-8-20(9-7-19)27-36-24(17-38(27)3)30(31,32)33;1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(35-24)37(27(39)38(21)19-14-42(40,41)15-19)12-17-6-8-18(9-7-17)25-34-22(13-36(25)3)28(29,30)31;1-17(2)23-20(6-5-11-32-23)24-33-14-21-26(35-24)38(27(39)37(21)12-13-40-4)15-18-7-9-19(10-8-18)25-34-22(16-36(25)3)28(29,30)31;1-16(2)22-19(5-4-10-31-22)23-32-13-20-25(34-23)37(26(39)36(20)11-12-38)14-17-6-8-18(9-7-17)24-33-21(15-35(24)3)27(28,29)30/h4-9,12,15,17-18,21H,10-11,13-14,16H2,1-3H3;4-11,13,16,19H,12,14-15H2,1-3H3;5-11,14,16-17H,12-13,15H2,1-4H3;4-10,13,15-16,38H,11-12,14H2,1-3H3
InChIKeyOESROLNCWTUHLX-UHFFFAOYSA-N
MW2264.35 g/mol
LogP18.94
Rot. Bonds27

About 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (PubChem CID 159972531) has the molecular formula C113H110F12N28O9S and a molecular weight of 2264.35 g/mol. Its IUPAC name is 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.

Molecular Properties

Compound Name7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
PubChem CID159972531
Molecular FormulaC113H110F12N28O9S
Molecular Weight2264.35 g/mol
Exact Mass2262.85
IUPAC Name7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C1CCOCC1.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C1CS(=O)(=O)C1.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2CCO.COCCn1c(=O)n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3cccnc3C(C)C)ncc21
InChIInChI=1S/C30H30F3N7O2.C28H26F3N7O3S.C28H28F3N7O2.C27H26F3N7O2/c1-18(2)25-22(5-4-12-34-25)26-35-15-23-28(37-26)39(29(41)40(23)21-10-13-42-14-11-21)16-19-6-8-20(9-7-19)27-36-24(17-38(27)3)30(31,32)33;1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(35-24)37(27(39)38(21)19-14-42(40,41)15-19)12-17-6-8-18(9-7-17)25-34-22(13-36(25)3)28(29,30)31;1-17(2)23-20(6-5-11-32-23)24-33-14-21-26(35-24)38(27(39)37(21)12-13-40-4)15-18-7-9-19(10-8-18)25-34-22(16-36(25)3)28(29,30)31;1-16(2)22-19(5-4-10-31-22)23-32-13-20-25(34-23)37(26(39)36(20)11-12-38)14-17-6-8-18(9-7-17)24-33-21(15-35(24)3)27(28,29)30/h4-9,12,15,17-18,21H,10-11,13-14,16H2,1-3H3;4-11,13,16,19H,12,14-15H2,1-3H3;5-11,14,16-17H,12-13,15H2,1-4H3;4-10,13,15-16,38H,11-12,14H2,1-3H3
InChIKeyOESROLNCWTUHLX-UHFFFAOYSA-N
XLogP18.94
TPSA406.51 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds27
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002264.35
LogP ≤ 518.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

Analyze 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[[3,5-Difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 157615684
2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pyrrolidin-1-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158064534
2-[2-[ethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[methyl(2,2,2-trifluoroethyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158113581
7-(1,1-Dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 158504098
7-Methyl-9-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[1-(1-methylimidazol-2-yl)sulfonylpiperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]purin-8-one
CID 158626176
1-[4-[2-[6-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3S)-4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-methylmorpholine;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-lambda6-sulfane;4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;6-(difluoromethyl)-3-[4-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 158754320
2-[2-(azetidin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158869369
3-[6-(4-Acetylpiperazin-1-yl)-4-methyl-3-pyridinyl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;3-[2-(4-acetylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-(3-fluorophenyl)-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-(4-fluorophenyl)-3-[2-(methylsulfonylmethyl)phenyl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-(4-methyl-6-pyridin-4-yl-3-pyridinyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;bis(8-[methyl(oxolan-3-ylmethyl)amino]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one)
CID 159046484
Methane;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-(4-methoxy-1-methylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-morpholin-4-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxetan-3-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 159105547
2-[2-(3-Fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
CID 159809291
2-[2-(3,3-Difluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one
CID 159830727
2-[2-[[(2R)-1-methoxypropan-2-yl]amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxan-4-ylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159981275

Frequently Asked Questions

What is the IUPAC name of 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The IUPAC name of 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (CID 159972531) is 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
What is the SMILES notation for 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The canonical SMILES for 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C1CCOCC1.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C1CS(=O)(=O)C1.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2CCO.COCCn1c(=O)n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3cccnc3C(C)C)ncc21.
What is the InChIKey of 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The InChIKey is OESROLNCWTUHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O2.C28H26F3N7O3S.C28H28F3N7O2.C27H26F3N7O2/c1-18(2)25-22(5-4-12-34-25)26-35-15-23-28(37-26)39(29(41)40(23)21-10-13-42-14-11-21)16-19-6-8-20(9-7-19)27-36-24(17-38(27)3)30(31,32)33;1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(35-24)37(27(39)38(21)19-14-42(40,41)15-19)12-17-6-8-18(9-7-17)25-34-22(13-36(25)3)28(29,30)31;1-17(2)23-20(6-5-11-32-23)24-33-14-21-26(35-24)38(27(39)37(21)12-13-40-4)15-18-7-9-19(10-8-18)25-34-22(16-36(25)3)28(29,30)31;1-16(2)22-19(5-4-10-31-22)23-32-13-20-25(34-23)37(26(39)36(20)11-12-38)14-17-6-8-18(9-7-17)24-33-21(15-35(24)3)27(28,29)30/h4-9,12,15,17-18,21H,10-11,13-14,16H2,1-3H3;4-11,13,16,19H,12,14-15H2,1-3H3;5-11,14,16-17H,12-13,15H2,1-4H3;4-10,13,15-16,38H,11-12,14H2,1-3H3.
What are the key properties of 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one has a molecular weight of 2264.35 g/mol, XLogP of 18.94, 27 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-hydroxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-(2-methoxyethyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(oxan-4-yl)-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is sourced from PubChem (CID 159972531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).