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Venetoclax Impurity 2

CAT: 1299-RM-V051402-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V051402-01Size:10 mg
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CAS Number
1628047-90-4
Synonyms
Tert-butyl 2- ((1H-pyrrolo[2,3-b]pyridin-5-yl) oxy) -4- (4- ((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl) methyl) piperazin-1-yl) benzoate
Molecular Formula
C37H43ClN4O3
Molecular Weight
627.23
Target Alternative Name
Venetoclax
Product Name Synonym
Tert-butyl 2- ((1H-pyrrolo[2,3-b]pyridin-5-yl) oxy) -4- (4- ((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl) methyl) piperazin-1-yl) benzoate

Chemical Information

tert-Butyl 4-(4-((2-(4-chlorophenyl)-4,4-dimethyl-cyclohexen-1-yl)methyl)piperazin-1-yl)-2-(1H-pyrrolo(2,3-b)pyridin-5-yloxy)benzoate

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CAS Number1628047-90-4
PubChem CID87054959
IUPAC Nametert-butyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
Molecular FormulaC37H43ClN4O3
Molecular Weight627.2
XLogP7.7
Topological Polar Surface Area70.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count45
Formal Charge0
Complexity1040
SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)OC(C)(C)C)OC5=CN=C6C(=C5)C=CN6)C
InChI
InChI=1S/C37H43ClN4O3/c1-36(2,3)45-35(43)31-11-10-29(21-33(31)44-30-20-26-13-15-39-34(26)40-23-30)42-18-16-41(17-19-42)24-27-12-14-37(4,5)22-32(27)25-6-8-28(38)9-7-25/h6-11,13,15,20-21,23H,12,14,16-19,22,24H2,1-5H3,(H,39,40)
InChIKey
CUSIUFCMSSAJNP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of tert-Butyl 4-(4-((2-(4-chlorophenyl)-4,4-dimethyl-cyclohexen-1-yl)methyl)piperazin-1-yl)-2-(1H-pyrrolo(2,3-b)pyridin-5-yloxy)benzoate
CAS: 1628047-90-4
CID: 87054959
Formula: C37H43ClN4O3
MW: 627.2
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight627.2
XLogP37.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass626.3023689
Monoisotopic Mass626.3023689
Topological Polar Surface Area70.7 Ų
Heavy Atom Count45
Formal Charge0
Complexity1040
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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