9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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

C110H108F9N29O7 — CID 157339029

IUPAC9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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
SMILESCC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C1COC1.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-n3nc(C(F)(F)F)cc3N3CCOCC3)cc1)c(=O)n2C.CC1N=C(C(F)(F)F)N=C1c1ccc([C@H](C)n2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1.COc1cc(C)n(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5cccnc5C(C)C)nc43)cc2)n1
InChIInChI=1S/C29H29F3N8O2.C28H26F3N7O2.C27H26F3N7O.C26H27N7O2/c1-18(2)25-21(5-4-10-33-25)26-34-16-22-27(35-26)39(28(41)37(22)3)17-19-6-8-20(9-7-19)40-24(38-11-13-42-14-12-38)15-23(36-40)29(30,31)32;1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(35-24)37(27(39)38(21)19-14-40-15-19)12-17-6-8-18(9-7-17)25-34-22(13-36(25)3)28(29,30)31;1-14(2)21-19(7-6-12-31-21)23-32-13-20-24(35-23)37(26(38)36(20)5)16(4)17-8-10-18(11-9-17)22-15(3)33-25(34-22)27(28,29)30;1-16(2)23-20(7-6-12-27-23)24-28-14-21-25(29-24)32(26(34)31(21)4)15-18-8-10-19(11-9-18)33-17(3)13-22(30-33)35-5/h4-10,15-16,18H,11-14,17H2,1-3H3;4-11,13,16,19H,12,14-15H2,1-3H3;6-16H,1-5H3;6-14,16H,15H2,1-5H3/t;;15?,16-;/m..0./s1
InChIKeyBGEHSTXSTZQCOW-LCRDCULASA-N
MW2119.25 g/mol
LogP18.17
Rot. Bonds23

About 9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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

9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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 (PubChem CID 157339029) has the molecular formula C110H108F9N29O7 and a molecular weight of 2119.25 g/mol. Its IUPAC name is 9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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.

Molecular Properties

Compound Name9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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
PubChem CID157339029
Molecular FormulaC110H108F9N29O7
Molecular Weight2119.25 g/mol
Exact Mass2117.88
IUPAC Name9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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
SMILESCC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C1COC1.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-n3nc(C(F)(F)F)cc3N3CCOCC3)cc1)c(=O)n2C.CC1N=C(C(F)(F)F)N=C1c1ccc([C@H](C)n2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1.COc1cc(C)n(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5cccnc5C(C)C)nc43)cc2)n1
InChIInChI=1S/C29H29F3N8O2.C28H26F3N7O2.C27H26F3N7O.C26H27N7O2/c1-18(2)25-21(5-4-10-33-25)26-34-16-22-27(35-26)39(28(41)37(22)3)17-19-6-8-20(9-7-19)40-24(38-11-13-42-14-12-38)15-23(36-40)29(30,31)32;1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(35-24)37(27(39)38(21)19-14-40-15-19)12-17-6-8-18(9-7-17)25-34-22(13-36(25)3)28(29,30)31;1-14(2)21-19(7-6-12-31-21)23-32-13-20-24(35-23)37(26(38)36(20)5)16(4)17-8-10-18(11-9-17)22-15(3)33-25(34-22)27(28,29)30;1-16(2)23-20(7-6-12-27-23)24-28-14-21-25(29-24)32(26(34)31(21)4)15-18-8-10-19(11-9-18)33-17(3)13-22(30-33)35-5/h4-10,15-16,18H,11-14,17H2,1-3H3;4-11,13,16,19H,12,14-15H2,1-3H3;6-16H,1-5H3;6-14,16H,15H2,1-5H3/t;;15?,16-;/m..0./s1
InChIKeyBGEHSTXSTZQCOW-LCRDCULASA-N
XLogP18.17
TPSA371.51 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds23
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002119.25
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze 9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157121825
2-(2-acetylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157230794
2-[4,5-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-imidazol-3-id-4-ylpyridine;hexakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-phenylpyridine;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide;2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine
CID 157239353
7-[[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-methylpropoxy)-3-pyridinyl]-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157288069
7-[[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-yl-3-pyridinyl)-7-[[4-(triazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157543750
9-[[4-[3-(Azetidin-1-yl)-5-methylpyrazol-1-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 157549771
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
5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-N-methylpyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-(6-cyclopropyl-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl)-3-(trifluoromethyl)pyridin-2-amine;5-[6,6-dimethyl-4-(2-propan-2-ylpyrazol-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
CID 157630411
2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;bis(2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);2-(4,5-difluoropyrazol-2-id-3-yl)pyridine;hexakis(iridium);pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157762933
7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-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-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157896789
7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158188037

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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?
The IUPAC name of 9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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 157339029) is 9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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.
What is the SMILES notation for 9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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?
The canonical SMILES for 9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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 is CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C1COC1.CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-n3nc(C(F)(F)F)cc3N3CCOCC3)cc1)c(=O)n2C.CC1N=C(C(F)(F)F)N=C1c1ccc([C@H](C)n2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1.COc1cc(C)n(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5cccnc5C(C)C)nc43)cc2)n1.
What is the InChIKey of 9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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?
The InChIKey is BGEHSTXSTZQCOW-LCRDCULASA-N. The full InChI is InChI=1S/C29H29F3N8O2.C28H26F3N7O2.C27H26F3N7O.C26H27N7O2/c1-18(2)25-21(5-4-10-33-25)26-34-16-22-27(35-26)39(28(41)37(22)3)17-19-6-8-20(9-7-19)40-24(38-11-13-42-14-12-38)15-23(36-40)29(30,31)32;1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(35-24)37(27(39)38(21)19-14-40-15-19)12-17-6-8-18(9-7-17)25-34-22(13-36(25)3)28(29,30)31;1-14(2)21-19(7-6-12-31-21)23-32-13-20-24(35-23)37(26(38)36(20)5)16(4)17-8-10-18(11-9-17)22-15(3)33-25(34-22)27(28,29)30;1-16(2)23-20(7-6-12-27-23)24-28-14-21-25(29-24)32(26(34)31(21)4)15-18-8-10-19(11-9-18)33-17(3)13-22(30-33)35-5/h4-10,15-16,18H,11-14,17H2,1-3H3;4-11,13,16,19H,12,14-15H2,1-3H3;6-16H,1-5H3;6-14,16H,15H2,1-5H3/t;;15?,16-;/m..0./s1.
What are the key properties of 9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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?
9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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 has a molecular weight of 2119.25 g/mol, XLogP of 18.17, 23 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(3-methoxy-5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[(1S)-1-[4-[4-methyl-2-(trifluoromethyl)-4H-imidazol-5-yl]phenyl]ethyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-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 is sourced from PubChem (CID 157339029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).