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Crizotinib Impurity 27

CAT: 1299-RM-C182627-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C182627-02Size:25 mg
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CAS Number
2892666-62-3
Synonyms
Di-tert-butyl 4,4'- ((hydroxyboranediyl) bis (1H-pyrazole-4,1-diyl) ) bis (piperidine-1-carboxylate)
Molecular Formula
C26H41BN6O5
Molecular Weight
528.46
Target Alternative Name
Crizotinib
Product Name Synonym
Di-tert-butyl 4,4'- ((hydroxyboranediyl) bis (1H-pyrazole-4,1-diyl) ) bis (piperidine-1-carboxylate)

Chemical Information

di-tert-butyl 4,4'-((hydroxyboranediyl)bis(1H-pyrazole-4,1-diyl))bis(piperidine-1-carboxylate)
CAS Number2892666-62-3
PubChem CID177828742
IUPAC Namebis[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]borinic acid
Molecular FormulaC26H41BN6O5
Molecular Weight528.5
Topological Polar Surface Area115
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity754
SMILES
B(C1=CN(N=C1)C2CCN(CC2)C(=O)OC(C)(C)C)(C3=CN(N=C3)C4CCN(CC4)C(=O)OC(C)(C)C)O
InChI
InChI=1S/C26H41BN6O5/c1-25(2,3)37-23(34)30-11-7-21(8-12-30)32-17-19(15-28-32)27(36)20-16-29-33(18-20)22-9-13-31(14-10-22)24(35)38-26(4,5)6/h15-18,21-22,36H,7-14H2,1-6H3
InChIKey
MDLNTJZRUPAZPZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of di-tert-butyl 4,4'-((hydroxyboranediyl)bis(1H-pyrazole-4,1-diyl))bis(piperidine-1-carboxylate)
CAS: 2892666-62-3
CID: 177828742
Formula: C26H41BN6O5
MW: 528.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass528.3231486
Monoisotopic Mass528.3231486
Topological Polar Surface Area115 Ų
Heavy Atom Count38
Formal Charge0
Complexity754
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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