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

C106H96F13N29O6 — CID 159809291

IUPAC2-[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
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)(C)O)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4N4CC(F)C4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4N4CCOCC4)nc32)cc1.[2H]C([2H])([2H])n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C27H25F3N8O2.C27H25F3N6O2.C26H22F4N8O.C26H24F3N7O/c1-35-16-21(27(28,29)30)33-23(35)18-7-5-17(6-8-18)15-38-25-20(36(2)26(38)39)14-32-22(34-25)19-4-3-9-31-24(19)37-10-12-40-13-11-37;1-26(2,38)19-8-6-5-7-18(19)22-31-13-20-24(33-22)36(25(37)35(20)4)14-16-9-11-17(12-10-16)23-32-21(15-34(23)3)27(28,29)30;1-35-14-20(26(28,29)30)33-22(35)16-7-5-15(6-8-16)11-38-24-19(36(2)25(38)39)10-32-21(34-24)18-4-3-9-31-23(18)37-12-17(27)13-37;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/h3-9,14,16H,10-13,15H2,1-2H3;5-13,15,38H,14H2,1-4H3;3-10,14,17H,11-13H2,1-2H3;5-12,14-15H,13H2,1-4H3/i;;;3D3
InChIKeyNKUTVFUYOVEIOO-ISLXCDCDSA-N
MW2122.12 g/mol
LogP16.59
Rot. Bonds21

About 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

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 (PubChem CID 159809291) has the molecular formula C106H96F13N29O6 and a molecular weight of 2122.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159809291
Molecular FormulaC106H96F13N29O6
Molecular Weight2122.12 g/mol
Exact Mass2120.81
IUPAC Name2-[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
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)(C)O)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4N4CC(F)C4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4N4CCOCC4)nc32)cc1.[2H]C([2H])([2H])n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C27H25F3N8O2.C27H25F3N6O2.C26H22F4N8O.C26H24F3N7O/c1-35-16-21(27(28,29)30)33-23(35)18-7-5-17(6-8-18)15-38-25-20(36(2)26(38)39)14-32-22(34-25)19-4-3-9-31-24(19)37-10-12-40-13-11-37;1-26(2,38)19-8-6-5-7-18(19)22-31-13-20-24(33-22)36(25(37)35(20)4)14-16-9-11-17(12-10-16)23-32-21(15-34(23)3)27(28,29)30;1-35-14-20(26(28,29)30)33-22(35)16-7-5-15(6-8-16)11-38-24-19(36(2)25(38)39)10-32-21(34-24)18-4-3-9-31-23(18)37-12-17(27)13-37;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/h3-9,14,16H,10-13,15H2,1-2H3;5-13,15,38H,14H2,1-4H3;3-10,14,17H,11-13H2,1-2H3;5-12,14-15H,13H2,1-4H3/i;;;3D3
InChIKeyNKUTVFUYOVEIOO-ISLXCDCDSA-N
XLogP16.59
TPSA356.73 Ų
H-Bond Donors1
H-Bond Acceptors35
Rotatable Bonds21
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002122.12
LogP ≤ 516.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1035

Analyze 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 with MolForge

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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
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
N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 157398956
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
7-[[4-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(hydroxymethyl)-1-methylimidazol-4-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157587828
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-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157910478
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
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-(6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-3-yl)pyridin-2-one;methane;4-phenylmethoxy-1-(4-propan-2-yl-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-11-yl)pyridin-2-one;4-phenylmethoxy-1-(6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-3-yl)pyridin-2-one;1-(6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-3-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;1-(6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-3-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;1-(6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-3-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one
CID 158209445
2-[2-(1-hydroxycyclopropyl)phenyl]-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-[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
CID 158427900
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)(C)O)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4N4CC(F)C4)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4N4CCOCC4)nc32)cc1.[2H]C([2H])([2H])n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1.
What is the InChIKey of 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?
The InChIKey is NKUTVFUYOVEIOO-ISLXCDCDSA-N. The full InChI is InChI=1S/C27H25F3N8O2.C27H25F3N6O2.C26H22F4N8O.C26H24F3N7O/c1-35-16-21(27(28,29)30)33-23(35)18-7-5-17(6-8-18)15-38-25-20(36(2)26(38)39)14-32-22(34-25)19-4-3-9-31-24(19)37-10-12-40-13-11-37;1-26(2,38)19-8-6-5-7-18(19)22-31-13-20-24(33-22)36(25(37)35(20)4)14-16-9-11-17(12-10-16)23-32-21(15-34(23)3)27(28,29)30;1-35-14-20(26(28,29)30)33-22(35)16-7-5-15(6-8-16)11-38-24-19(36(2)25(38)39)10-32-21(34-24)18-4-3-9-31-23(18)37-12-17(27)13-37;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/h3-9,14,16H,10-13,15H2,1-2H3;5-13,15,38H,14H2,1-4H3;3-10,14,17H,11-13H2,1-2H3;5-12,14-15H,13H2,1-4H3/i;;;3D3.
What are the key properties of 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?
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 has a molecular weight of 2122.12 g/mol, XLogP of 16.59, 21 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159809291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).