methanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone)

C150H135F15N30O10 — CID 160762938

IUPACmethanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone)
SMILESCO.CO.CO.CO.CO.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/5C29H23F3N6O.5CH4O/c5*1-18-5-6-21(13-26(18)37-28-34-9-7-25(36-28)22-4-3-8-33-15-22)27(39)12-20-10-23(29(30,31)32)14-24(11-20)38-16-19(2)35-17-38;5*1-2/h5*3-11,13-17H,12H2,1-2H3,(H,34,36,37);5*2H,1H3
InChIKeyRYHQXUDVQRONRP-UHFFFAOYSA-N
MW2802.90 g/mol
LogP30.69
Rot. Bonds35

About methanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone)

methanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone) (PubChem CID 160762938) has the molecular formula C150H135F15N30O10 and a molecular weight of 2802.90 g/mol. Its IUPAC name is methanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone).

Molecular Properties

Compound Namemethanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone)
PubChem CID160762938
Molecular FormulaC150H135F15N30O10
Molecular Weight2802.90 g/mol
Exact Mass2801.07
IUPAC Namemethanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone)
SMILESCO.CO.CO.CO.CO.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/5C29H23F3N6O.5CH4O/c5*1-18-5-6-21(13-26(18)37-28-34-9-7-25(36-28)22-4-3-8-33-15-22)27(39)12-20-10-23(29(30,31)32)14-24(11-20)38-16-19(2)35-17-38;5*1-2/h5*3-11,13-17H,12H2,1-2H3,(H,34,36,37);5*2H,1H3
InChIKeyRYHQXUDVQRONRP-UHFFFAOYSA-N
XLogP30.69
TPSA529.10 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds35
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002802.90
LogP ≤ 530.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

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Related Compounds

Nilotinib hydrochloride sesquihydrate
CID 155929024
3-[[6-(3,3-difluoropyrrolidin-1-yl)-1-[[2-[[6-(3,3-difluoropyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 90992497
3-[[1-[[2-[[6-(diethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-6-(2-phenylethylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 91558540
tris[3-(4-methyl-1H-imidazol-2-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate
CID 141268972
tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate
CID 141268973
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-methyl-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 157053327
5-(3,3-dimethyl-2-oxo-1-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)-N-(5-ethynyl-2-pyridinyl)-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-phenyl-2-(trifluoromethyl)benzamide;bis(5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-3-yl-2-(trifluoromethyl)benzamide)
CID 157054447
tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate;tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;(7S)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpyrrol-2-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157087798
5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylindol-4-yl)-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide;5-(3,3-dimethyl-2-oxo-1-pyridin-3-ylindol-4-yl)-N-(5-methyl-2-pyridinyl)-2-(trifluoromethyl)pyridine-3-carboxamide;5-(3,3-dimethyl-2-oxo-1-pyridin-3-ylindol-4-yl)-N-phenyl-2-(trifluoromethyl)pyridine-3-carboxamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-4-ylindol-4-yl)-N-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)pyridine-3-carboxamide
CID 157096621
5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-N-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-3-yl-2-(trifluoromethyl)benzamide;N-(4-methylphenyl)-5-(2-oxo-1-pyrimidin-2-yl-3H-benzimidazol-4-yl)-2-(trifluoromethyl)benzamide
CID 157126353
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]benzamide;2-[4-methyl-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-methyl-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 157170028
Methanolate;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 157170731

Frequently Asked Questions

What is the IUPAC name of methanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone)?
The IUPAC name of methanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone) (CID 160762938) is methanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone).
What is the SMILES notation for methanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone)?
The canonical SMILES for methanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone) is CO.CO.CO.CO.CO.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of methanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone)?
The InChIKey is RYHQXUDVQRONRP-UHFFFAOYSA-N. The full InChI is InChI=1S/5C29H23F3N6O.5CH4O/c5*1-18-5-6-21(13-26(18)37-28-34-9-7-25(36-28)22-4-3-8-33-15-22)27(39)12-20-10-23(29(30,31)32)14-24(11-20)38-16-19(2)35-17-38;5*1-2/h5*3-11,13-17H,12H2,1-2H3,(H,34,36,37);5*2H,1H3.
What are the key properties of methanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone)?
methanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone) has a molecular weight of 2802.90 g/mol, XLogP of 30.69, 35 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;pentakis(2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone) is sourced from PubChem (CID 160762938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).