7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

C109H107F7N26O5 — CID 158960641

IUPAC7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESCC(C)c1c(F)cccc1-c1ncc2c(n1)N(Cc1ccc(-n3cc4c(n3)CNC4)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3CCO)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-n3cccn3)cc1)c(=O)n2CCN(C)C.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C
InChIInChI=1S/C28H27F3N6O2.C28H31N7O.C27H25FN6O.C26H24F3N7O/c1-17(2)20-6-4-5-7-21(20)24-32-14-22-26(34-24)37(27(39)35(22)3)15-18-8-10-19(11-9-18)25-33-23(28(29,30)31)16-36(25)12-13-38;1-20(2)23-8-5-6-9-24(23)26-29-18-25-27(31-26)34(28(36)33(25)17-16-32(3)4)19-21-10-12-22(13-11-21)35-15-7-14-30-35;1-16(2)25-21(4-3-5-22(25)28)26-30-12-18-10-24(35)33(27(18)31-26)14-17-6-8-20(9-7-17)34-15-19-11-29-13-23(19)32-34;1-15(2)21-18(6-5-11-30-21)22-31-12-19-24(33-22)36(25(37)35(19)4)13-16-7-9-17(10-8-16)23-32-20(14-34(23)3)26(27,28)29/h4-11,14,16-17,38H,12-13,15H2,1-3H3;5-15,18,20H,16-17,19H2,1-4H3;3-9,12,15-16,29H,10-11,13-14H2,1-2H3;5-12,14-15H,13H2,1-4H3
InChIKeyJMORJLBVRGTDRD-UHFFFAOYSA-N
MW1994.22 g/mol
LogP18.09
Rot. Bonds25

About 7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (PubChem CID 158960641) has the molecular formula C109H107F7N26O5 and a molecular weight of 1994.22 g/mol. Its IUPAC name is 7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.

Molecular Properties

Compound Name7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
PubChem CID158960641
Molecular FormulaC109H107F7N26O5
Molecular Weight1994.22 g/mol
Exact Mass1992.88
IUPAC Name7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESCC(C)c1c(F)cccc1-c1ncc2c(n1)N(Cc1ccc(-n3cc4c(n3)CNC4)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3CCO)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-n3cccn3)cc1)c(=O)n2CCN(C)C.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C
InChIInChI=1S/C28H27F3N6O2.C28H31N7O.C27H25FN6O.C26H24F3N7O/c1-17(2)20-6-4-5-7-21(20)24-32-14-22-26(34-24)37(27(39)35(22)3)15-18-8-10-19(11-9-18)25-33-23(28(29,30)31)16-36(25)12-13-38;1-20(2)23-8-5-6-9-24(23)26-29-18-25-27(31-26)34(28(36)33(25)17-16-32(3)4)19-21-10-12-22(13-11-21)35-15-7-14-30-35;1-16(2)25-21(4-3-5-22(25)28)26-30-12-18-10-24(35)33(27(18)31-26)14-17-6-8-20(9-7-17)34-15-19-11-29-13-23(19)32-34;1-15(2)21-18(6-5-11-30-21)22-31-12-19-24(33-22)36(25(37)35(19)4)13-16-7-9-17(10-8-16)23-32-20(14-34(23)3)26(27,28)29/h4-11,14,16-17,38H,12-13,15H2,1-3H3;5-15,18,20H,16-17,19H2,1-4H3;3-9,12,15-16,29H,10-11,13-14H2,1-2H3;5-12,14-15H,13H2,1-4H3
InChIKeyJMORJLBVRGTDRD-UHFFFAOYSA-N
XLogP18.09
TPSA323.89 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001994.22
LogP ≤ 518.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Analyze 7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one with MolForge

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Related Compounds

methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965462
7-[[4-[3-(1-acetylazetidin-3-yl)-5-(trifluoromethyl)-1H-imidazol-3-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[3-(1-acetylazetidin-3-yl)-5-(trifluoromethyl)-1H-imidazol-3-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157090055
9-[[4-[4-(Azetidin-1-yl)-1-methylimidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;bis(9-[[4-(3,5-dimethylpyrazol-1-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one);methane;7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 157096663
5-Anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-1-(2,2-dimethylpropyl)-3-methyl-6-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 157123224
6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-phenylethyl)pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine
CID 157265952
(2S)-N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetamide;(2R)-N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetamide;(2R)-N-[5-(3-ethyl-2-oxoimidazolidin-1-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetamide;(2S)-N-[5-(3-ethyl-2-oxoimidazolidin-1-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetamide;(2R)-N-[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetamide;(2S)-N-[3-fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetamide
CID 157287413
3-(3,3-difluorocyclobutyl)-1-[3-(1,3-dimethylpyrazol-4-yl)-7-methylisoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-1-[3-(1,3-dimethylpyrazol-4-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-N-methyl-1-[2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 157312835
7-[2-(Dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;methane;7-methyl-9-[1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]cyclopropyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 157334695
(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;5-[4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide;6-[4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]-2-(1,2,4-triazol-1-yl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one;methane
CID 157365872
2-methyl-N-(4-methylphenyl)-5-[3-(1H-pyrazol-5-yl)imidazo[1,5-a]pyridin-8-yl]benzamide;bis(N-(4-methylphenyl)-5-(3-pyridin-2-ylimidazo[1,5-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide);N-(4-methylphenyl)-5-(3-pyrimidin-4-ylimidazo[1,5-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide
CID 157377466
7-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(6-fluoro-2-methyl-4-propan-2-yl-3-pyridinyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-(5-fluoro-2-propan-2-yl-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane
CID 157473575
2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157488036

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The IUPAC name of 7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (CID 158960641) is 7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
What is the SMILES notation for 7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The canonical SMILES for 7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is CC(C)c1c(F)cccc1-c1ncc2c(n1)N(Cc1ccc(-n3cc4c(n3)CNC4)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3CCO)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-n3cccn3)cc1)c(=O)n2CCN(C)C.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C.
What is the InChIKey of 7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The InChIKey is JMORJLBVRGTDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2.C28H31N7O.C27H25FN6O.C26H24F3N7O/c1-17(2)20-6-4-5-7-21(20)24-32-14-22-26(34-24)37(27(39)35(22)3)15-18-8-10-19(11-9-18)25-33-23(28(29,30)31)16-36(25)12-13-38;1-20(2)23-8-5-6-9-24(23)26-29-18-25-27(31-26)34(28(36)33(25)17-16-32(3)4)19-21-10-12-22(13-11-21)35-15-7-14-30-35;1-16(2)25-21(4-3-5-22(25)28)26-30-12-18-10-24(35)33(27(18)31-26)14-17-6-8-20(9-7-17)34-15-19-11-29-13-23(19)32-34;1-15(2)21-18(6-5-11-30-21)22-31-12-19-24(33-22)36(25(37)35(19)4)13-16-7-9-17(10-8-16)23-32-20(14-34(23)3)26(27,28)29/h4-11,14,16-17,38H,12-13,15H2,1-3H3;5-15,18,20H,16-17,19H2,1-4H3;3-9,12,15-16,29H,10-11,13-14H2,1-2H3;5-12,14-15H,13H2,1-4H3.
What are the key properties of 7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one has a molecular weight of 1994.22 g/mol, XLogP of 18.09, 25 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[2-(dimethylamino)ethyl]-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is sourced from PubChem (CID 158960641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).