1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone

C120H115F9N30O6 — CID 157186910

IUPAC1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone
SMILESCOc1cc(Nc2nccn2-c2cc(NC3CC3)ncn2)cc(C(=O)Cc2ccc(-n3cccc3C)c(C(F)(F)F)c2)c1.Cc1ccc(C(=O)Cc2ccc(-n3ccnc3C)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1.Cc1cccc(CC(=O)c2ccc(C)c(Nc3nccn3-c3cc(NC4CC4)ncn3)c2)c1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C33H34F3N9O2.C31H28F3N7O2.C30H27F3N8O.C26H26N6O/c1-22-3-5-25(29(46)18-24-4-6-28(26(17-24)33(34,35)36)44-11-8-37-23(44)2)19-27(22)42-32-39-9-12-45(32)31-20-30(40-21-41-31)38-7-10-43-13-15-47-16-14-43;1-19-4-3-10-40(19)26-8-5-20(12-25(26)31(32,33)34)13-27(42)21-14-23(16-24(15-21)43-2)39-30-35-9-11-41(30)29-17-28(36-18-37-29)38-22-6-7-22;1-18-3-4-21(26(42)11-20-9-22(30(31,32)33)13-24(10-20)40-15-19(2)37-17-40)12-25(18)39-29-34-7-8-41(29)28-14-27(35-16-36-28)38-23-5-6-23;1-17-4-3-5-19(12-17)13-23(33)20-7-6-18(2)22(14-20)31-26-27-10-11-32(26)25-15-24(28-16-29-25)30-21-8-9-21/h3-6,8-9,11-12,17,19-21H,7,10,13-16,18H2,1-2H3,(H,39,42)(H,38,40,41);3-5,8-12,14-18,22H,6-7,13H2,1-2H3,(H,35,39)(H,36,37,38);3-4,7-10,12-17,23H,5-6,11H2,1-2H3,(H,34,39)(H,35,36,38);3-7,10-12,14-16,21H,8-9,13H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyAPFOPYFXCJUVAE-UHFFFAOYSA-N
MW2244.43 g/mol
LogP23.18
Rot. Bonds38

About 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone

1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone (PubChem CID 157186910) has the molecular formula C120H115F9N30O6 and a molecular weight of 2244.43 g/mol. Its IUPAC name is 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone
PubChem CID157186910
Molecular FormulaC120H115F9N30O6
Molecular Weight2244.43 g/mol
Exact Mass2242.95
IUPAC Name1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone
SMILESCOc1cc(Nc2nccn2-c2cc(NC3CC3)ncn2)cc(C(=O)Cc2ccc(-n3cccc3C)c(C(F)(F)F)c2)c1.Cc1ccc(C(=O)Cc2ccc(-n3ccnc3C)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1.Cc1cccc(CC(=O)c2ccc(C)c(Nc3nccn3-c3cc(NC4CC4)ncn3)c2)c1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C33H34F3N9O2.C31H28F3N7O2.C30H27F3N8O.C26H26N6O/c1-22-3-5-25(29(46)18-24-4-6-28(26(17-24)33(34,35)36)44-11-8-37-23(44)2)19-27(22)42-32-39-9-12-45(32)31-20-30(40-21-41-31)38-7-10-43-13-15-47-16-14-43;1-19-4-3-10-40(19)26-8-5-20(12-25(26)31(32,33)34)13-27(42)21-14-23(16-24(15-21)43-2)39-30-35-9-11-41(30)29-17-28(36-18-37-29)38-22-6-7-22;1-18-3-4-21(26(42)11-20-9-22(30(31,32)33)13-24(10-20)40-15-19(2)37-17-40)12-25(18)39-29-34-7-8-41(29)28-14-27(35-16-36-28)38-23-5-6-23;1-17-4-3-5-19(12-17)13-23(33)20-7-6-18(2)22(14-20)31-26-27-10-11-32(26)25-15-24(28-16-29-25)30-21-8-9-21/h3-6,8-9,11-12,17,19-21H,7,10,13-16,18H2,1-2H3,(H,39,42)(H,38,40,41);3-5,8-12,14-18,22H,6-7,13H2,1-2H3,(H,35,39)(H,36,37,38);3-4,7-10,12-17,23H,5-6,11H2,1-2H3,(H,34,39)(H,35,36,38);3-7,10-12,14-16,21H,8-9,13H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyAPFOPYFXCJUVAE-UHFFFAOYSA-N
XLogP23.18
TPSA401.19 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds38
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002244.43
LogP ≤ 523.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Analyze 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

[2-[2-[(3aS,7aR)-6-[7-methoxy-1-methyl-2-[7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]benzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)methanone
CID 129230255
[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[2-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-ethyl-7-methoxybenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230256
3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 130316494
[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[7-methoxy-1-methyl-2-[7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]benzimidazol-5-yl]methanone;1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[7-methoxy-1-methyl-2-[7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]benzimidazol-5-yl]methanone
CID 145329766
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 145329807
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(2,2-difluoroethyl)-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-1-(2,2-difluoroethyl)-7-methoxybenzimidazol-5-yl]methanone
CID 145329897
[(3R,5R)-3-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-(3-methoxycyclobutyl)benzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-5-yl]amino]-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 145329940
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-4-yl]-[2-[5-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 156426960
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]pent-1-en-3-one;1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
CID 157260814
N-(3-bromophenyl)-4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;N-[3-(difluoromethoxy)phenyl]-4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;N-[3-(dimethylamino)phenyl]-4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;N-(3-methoxyphenyl)-4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;2-[4-methyl-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 157508959
1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
CID 157534516
1-[3-[7-(4-Amino-5-fluoropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5-difluorohexan-2-one;5,5-difluoro-1-[3-propan-2-yloxy-5-(7-pyrimidin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]hexan-2-one;1-[3-[7-(5,6-dimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(2,6-dimethylpyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea
CID 157538439

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone (CID 157186910) is 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone is COc1cc(Nc2nccn2-c2cc(NC3CC3)ncn2)cc(C(=O)Cc2ccc(-n3cccc3C)c(C(F)(F)F)c2)c1.Cc1ccc(C(=O)Cc2ccc(-n3ccnc3C)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1.Cc1cccc(CC(=O)c2ccc(C)c(Nc3nccn3-c3cc(NC4CC4)ncn3)c2)c1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone?
The InChIKey is APFOPYFXCJUVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N9O2.C31H28F3N7O2.C30H27F3N8O.C26H26N6O/c1-22-3-5-25(29(46)18-24-4-6-28(26(17-24)33(34,35)36)44-11-8-37-23(44)2)19-27(22)42-32-39-9-12-45(32)31-20-30(40-21-41-31)38-7-10-43-13-15-47-16-14-43;1-19-4-3-10-40(19)26-8-5-20(12-25(26)31(32,33)34)13-27(42)21-14-23(16-24(15-21)43-2)39-30-35-9-11-41(30)29-17-28(36-18-37-29)38-22-6-7-22;1-18-3-4-21(26(42)11-20-9-22(30(31,32)33)13-24(10-20)40-15-19(2)37-17-40)12-25(18)39-29-34-7-8-41(29)28-14-27(35-16-36-28)38-23-5-6-23;1-17-4-3-5-19(12-17)13-23(33)20-7-6-18(2)22(14-20)31-26-27-10-11-32(26)25-15-24(28-16-29-25)30-21-8-9-21/h3-6,8-9,11-12,17,19-21H,7,10,13-16,18H2,1-2H3,(H,39,42)(H,38,40,41);3-5,8-12,14-18,22H,6-7,13H2,1-2H3,(H,35,39)(H,36,37,38);3-4,7-10,12-17,23H,5-6,11H2,1-2H3,(H,34,39)(H,35,36,38);3-7,10-12,14-16,21H,8-9,13H2,1-2H3,(H,27,31)(H,28,29,30).
What are the key properties of 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone?
1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone has a molecular weight of 2244.43 g/mol, XLogP of 23.18, 38 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 157186910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).