9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one

C134H128N32O7 — CID 157374127

IUPAC9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cn(C)nn3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nccn4ccnc34)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ncn(C)c3CO)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nnc4ccccn34)cc1)c(=O)n2C.Cc1coc(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1
InChIInChI=1S/2C28H25N7O.C27H28N6O2.C26H25N5O2.C25H25N7O/c1-18(2)21-8-4-5-9-22(21)25-29-16-23-27(30-25)35(28(36)33(23)3)17-19-11-13-20(14-12-19)26-32-31-24-10-6-7-15-34(24)26;1-18(2)21-6-4-5-7-22(21)25-31-16-23-26(32-25)35(28(36)33(23)3)17-19-8-10-20(11-9-19)24-27-30-13-15-34(27)14-12-29-24;1-17(2)20-7-5-6-8-21(20)25-28-13-22-26(30-25)33(27(35)32(22)4)14-18-9-11-19(12-10-18)24-23(15-34)31(3)16-29-24;1-16(2)20-7-5-6-8-21(20)23-27-13-22-24(29-23)31(26(32)30(22)4)14-18-9-11-19(12-10-18)25-28-17(3)15-33-25;1-16(2)19-7-5-6-8-20(19)23-26-13-22-24(27-23)32(25(33)31(22)4)14-17-9-11-18(12-10-17)21-15-30(3)29-28-21/h2*4-16,18H,17H2,1-3H3;5-13,16-17,34H,14-15H2,1-4H3;2*5-13,15-16H,14H2,1-4H3
InChIKeyBKCSAJYFLORXJV-UHFFFAOYSA-N
MW2298.71 g/mol
LogP21.91
Rot. Bonds26

About 9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one

9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one (PubChem CID 157374127) has the molecular formula C134H128N32O7 and a molecular weight of 2298.71 g/mol. Its IUPAC name is 9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one.

Molecular Properties

Compound Name9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one
PubChem CID157374127
Molecular FormulaC134H128N32O7
Molecular Weight2298.71 g/mol
Exact Mass2297.06
IUPAC Name9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cn(C)nn3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nccn4ccnc34)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ncn(C)c3CO)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nnc4ccccn34)cc1)c(=O)n2C.Cc1coc(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1
InChIInChI=1S/2C28H25N7O.C27H28N6O2.C26H25N5O2.C25H25N7O/c1-18(2)21-8-4-5-9-22(21)25-29-16-23-27(30-25)35(28(36)33(23)3)17-19-11-13-20(14-12-19)26-32-31-24-10-6-7-15-34(24)26;1-18(2)21-6-4-5-7-22(21)25-31-16-23-26(32-25)35(28(36)33(23)3)17-19-8-10-20(11-9-19)24-27-30-13-15-34(27)14-12-29-24;1-17(2)20-7-5-6-8-21(20)25-28-13-22-26(30-25)33(27(35)32(22)4)14-18-9-11-19(12-10-18)24-23(15-34)31(3)16-29-24;1-16(2)20-7-5-6-8-21(20)23-27-13-22-24(29-23)31(26(32)30(22)4)14-18-9-11-19(12-10-18)25-28-17(3)15-33-25;1-16(2)19-7-5-6-8-20(19)23-26-13-22-24(27-23)32(25(33)31(22)4)14-17-9-11-18(12-10-17)21-15-30(3)29-28-21/h2*4-16,18H,17H2,1-3H3;5-13,16-17,34H,14-15H2,1-4H3;2*5-13,15-16H,14H2,1-4H3
InChIKeyBKCSAJYFLORXJV-UHFFFAOYSA-N
XLogP21.91
TPSA418.72 Ų
H-Bond Donors1
H-Bond Acceptors39
Rotatable Bonds26
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002298.71
LogP ≤ 521.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1039

Analyze 9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one with MolForge

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Related Compounds

7-Amino-4-[5-[2-[3-[4-[2-[7-amino-11-(methylcarbamoyl)-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-1,3-oxazol-4-yl]-2-pyridinyl]-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 155579735
[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[(3R)-3-fluoropyrrolidin-1-yl]-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]methanone;N-methyl-6-(2-methyl-1,3-benzoxazol-5-yl)-N-(oxan-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 157093503
2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 157572711
[3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2-methylpyrimidin-5-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 157638254
[2-(1,1-difluoroethyl)phenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone;(2-methylpyrimidin-5-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 157999380
2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid
CID 158637672
2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 159405610
3-tert-butylaniline;4-tert-butylbenzamide;5-tert-butyl-2-cyclopropylpyrimidine;3-tert-butyl-1-(difluoromethyl)pyrazole;5-tert-butyl-1-ethylpyrazole;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;3-tert-butyl-5-methoxypyridine;4-tert-butyl-2-methoxypyrimidine;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-2-methylbenzene;5-tert-butyl-1-methylimidazole;3-tert-butyl-3-methyloxetane;4-tert-butyl-1-methylpyrazole;3-tert-butyl-4-methyl-1,2,4-triazole;N-(3-tert-butylphenyl)acetamide;3-tert-butyl-5-propan-2-yl-1,2,4-oxadiazole;4-tert-butyl-2-propan-2-yl-1,3-oxazole;4-tert-butyl-2-propan-2-yloxypyridine;2-tert-butyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 159470779
2-but-3-yn-2-yl-4-methyl-1-propan-2-ylbenzene;3,5-diethyl-4-propan-2-yl-2H-pyrrole;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1-[2,3-di(propan-2-yl)phenyl]ethanol;1,4-di(propan-2-yl)pyrazole;methane;4-methyl-1,2-di(propan-2-yl)benzene;2-(2-methylpropyl)furan;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole
CID 160485260
(3,3-difluoroazetidin-1-yl)-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;bis([(3R)-3-fluoropyrrolidin-1-yl]-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone);[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]methanone;[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3S)-3-pyrazol-1-ylpyrrolidin-1-yl]methanone
CID 160703973
[3-Fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
CID 161458865
[3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(3-fluoro-2-pyridinyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(6-methoxy-2-pyridinyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2-methylpyrimidin-5-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-pyridin-2-ylmethanone
CID 161758273

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one?
The IUPAC name of 9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one (CID 157374127) is 9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one.
What is the SMILES notation for 9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one?
The canonical SMILES for 9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cn(C)nn3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nccn4ccnc34)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ncn(C)c3CO)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nnc4ccccn34)cc1)c(=O)n2C.Cc1coc(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1.
What is the InChIKey of 9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one?
The InChIKey is BKCSAJYFLORXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H25N7O.C27H28N6O2.C26H25N5O2.C25H25N7O/c1-18(2)21-8-4-5-9-22(21)25-29-16-23-27(30-25)35(28(36)33(23)3)17-19-11-13-20(14-12-19)26-32-31-24-10-6-7-15-34(24)26;1-18(2)21-6-4-5-7-22(21)25-31-16-23-26(32-25)35(28(36)33(23)3)17-19-8-10-20(11-9-19)24-27-30-13-15-34(27)14-12-29-24;1-17(2)20-7-5-6-8-21(20)25-28-13-22-26(30-25)33(27(35)32(22)4)14-18-9-11-19(12-10-18)24-23(15-34)31(3)16-29-24;1-16(2)20-7-5-6-8-21(20)23-27-13-22-24(29-23)31(26(32)30(22)4)14-18-9-11-19(12-10-18)25-28-17(3)15-33-25;1-16(2)19-7-5-6-8-20(19)23-26-13-22-24(27-23)32(25(33)31(22)4)14-17-9-11-18(12-10-17)21-15-30(3)29-28-21/h2*4-16,18H,17H2,1-3H3;5-13,16-17,34H,14-15H2,1-4H3;2*5-13,15-16H,14H2,1-4H3.
What are the key properties of 9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one?
9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one has a molecular weight of 2298.71 g/mol, XLogP of 21.91, 26 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]purin-8-one is sourced from PubChem (CID 157374127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).