Chemical identity

Venetoclax Dimer Impurity

CAS 2270190-88-8 · C78H83Cl2N11O9S

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-30675
PubChem CID169447704
NameVenetoclax Dimer Impurity
CAS RN2270190-88-8
Molecular formulaC78H83Cl2N11O9S
Molecular weight1421.55 g/mol
IUPAC name2-((1-(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)-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-((3-nitro-4-(((tetrahydro-2H-pyran-4-yl)methyl)amino)phenyl)sulfonyl)benzamide
InChIKeyKZRJVBYNDFMXPA-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 169447704
Two-dimensional chemical structure of Venetoclax Dimer Impurity, CAS 2270190-88-8
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 14 rings, includes aromatic atoms, includes aliphatic carbon, contains at least one halogen atom, contains a nitro substructure. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count14
Secondary amines1
Tertiary amines4
N-methyl amine sites0
SMILESCC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8C(=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)C
InChINot listed
Formula from structureC78H83Cl2N11O9S
Molecular weight from structure1421.55 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Venetoclax Dimer Impurity with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Venetoclax Dimer Impurity, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C78H82Cl2N12O10S
Candidate SMILES
CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N(CC5CCOCC5)N=O)c([N+](=O)[O-])c4)c(Oc4cnc5c(ccn5C(=O)c5ccc(N6CCN(CC7=C(c8ccc(Cl)cc8)CC(C)(C)CC7)CC6)cc5Oc5cnc6[nH]ccc6c5)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 2270190-88-8 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 2270190-88-8 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Venetoclax

View API and impurity family

Other names

  • Venetoclax Impurity S2B
  • 2270190-88-8
  • VNL7-VNL5 (Venetoclax Dimer Impurity 2)
  • Benzamide, 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-[[1-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ox
  • Venetoclax Impuritry 20

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources