Venetoclax Impurity 10

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CAS Number

2573767-93-6

Synonyms

N- (4- (N- (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) benzoyl) sulfamoyl) -2-nitrophenyl) -2- ((1-acetyl-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) -N- ((tetrahydro-2H-pyran-4-yl) methyl) benzamide

Molecular Formula

C78H83Cl2N11O9S

Molecular Weight

1421.55

API Name

Venetoclax

Chemical Information

N-[4-[[2-(1-acetylpyrrolo[2,3-b]pyridin-5-yl)oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-(oxan-4-ylmethyl)amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

CAS Number	2573767-93-6
PubChem CID	176486916
IUPAC Name	N-[4-[[2-(1-acetylpyrrolo[2,3-b]pyridin-5-yl)oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-(oxan-4-ylmethyl)amino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
Molecular Formula	C80H85Cl2N11O10S
Molecular Weight	1463.6
XLogP	13.4
Topological Polar Surface Area	242
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	19
Heavy Atom Count	104
Formal Charge	0
Complexity	3130

SMILES

CC(=O)N1C=CC2=CC(=CN=C21)OC3=C(C=CC(=C3)N4CCN(CC4)CC5=C(CC(CC5)(C)C)C6=CC=C(C=C6)Cl)C(=O)N(CC7CCOCC7)C8=C(C=C(C=C8)S(=O)(=O)NC(=O)C9=C(C=C(C=C9)N1CCN(CC1)CC1=C(CC(CC1)(C)C)C1=CC=C(C=C1)Cl)OC1=CN=C2C(=C1)C=CN2)[N+](=O)[O-]

InChI

InChI=1S/C80H85Cl2N11O10S/c1-52(94)91-29-23-57-41-65(48-85-76(57)91)103-74-43-63(90-36-32-88(33-37-90)51-59-21-27-80(4,5)46-70(59)55-8-12-61(82)13-9-55)15-18-68(74)78(96)92(49-53-24-38-101-39-25-53)71-19-16-66(44-72(71)93(97)98)104(99,100)86-77(95)67-17-14-62(42-73(67)102-64-40-56-22-28-83-75(56)84-47-64)89-34-30-87(31-35-89)50-58-20-26-79(2,3)45-69(58)54-6-10-60(81)11-7-54/h6-19,22-23,28-29,40-44,47-48,53H,20-21,24-27,30-39,45-46,49-51H2,1-5H3,(H,83,84)(H,86,95)

InChIKey

ZZLWMIDBRCUXCA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2573767-93-6

CID: 176486916

Formula: C80H85Cl2N11O10S

MW: 1463.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1463.6
XLogP3	13.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	19
Exact Mass	1461.5578645
Monoisotopic Mass	1461.5578645
Topological Polar Surface Area	242 Å²
Heavy Atom Count	104
Formal Charge	0
Complexity	3130
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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CS-O-33811	Venetoclax Hydroxyl impurity (Venetoclax Impurity M3)
CS-O-36798	Venetoclax Impurity
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CS-O-62987	Venetoclax Impurity 58
CS-O-47892	Venetoclax Hydroxy impurity
CS-O-16745	Venetoclax destetrahydropyranmethylamine impurity
CS-O-16744	Venetoclax Impurity 5
CS-O-16741	Venetoclax Impurity 2
CS-EO-00676	Venetoclax Impurity 12
TRC-V216320-500MG	Venetoclax Ester Impurity

Venetoclax Impurity 10

Chemical Information

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