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4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide; bis(methanesulfonic acid)
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ChemBase ID:
312987
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Molecular Formular:
C31H35F3N6O7S2
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Molecular Mass:
724.7708096
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Monoisotopic Mass:
724.19607415
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SMILES and InChIs
SMILES:
c1cc(cc(c1C)C#Cc1cc2c(nc1)[nH]nc2)C(=O)Nc1cc(c(cc1)CN1CCN(CC1)C)C(F)(F)F.CS(=O)(=O)O.CS(=O)(=O)O
Canonical SMILES:
CS(=O)(=O)O.CS(=O)(=O)O.CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2c(c1)cn[nH]2)C
InChI:
InChI=1S/C29H27F3N6O.2CH4O3S/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38;2*1-5(2,3)4/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36);2*1H3,(H,2,3,4)
InChIKey:
LEVIGHXVOVROGW-UHFFFAOYSA-N
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Cite this record
CBID:312987 http://www.chembase.cn/molecule-312987.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide; bis(methanesulfonic acid)
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IUPAC Traditional name
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4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide; bis(methanesulfonic acid)
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Molar Refractivity
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142.8466 cm3
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Polarizability
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53.921295 Å3
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Polar Surface Area
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77.15 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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Acid pKa
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11.1471615
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.352873
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LogD (pH = 7.4)
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4.0944176
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Log P
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4.8388376
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PROPERTIES
PROPERTIES
Pharmacology Properties
Product Information
Bioassay(PubChem)
Target
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Bcr-Abl
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Show
data source
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Salt Data
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Mesylate
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent