Chemical identity

Afatinib (BIBW 2992)

CAS 850140-72-6 · C24H25ClFN5O3

01Identity

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

Lazychem IDLC-05126
PubChem CID10184653
NameAfatinib (BIBW 2992)
CAS RN850140-72-6
Molecular formulaC24H25ClFN5O3
Molecular weight485.95 g/mol
IUPAC name(S,E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
InChIKeyULXXDDBFHOBEHA-CWDCEQMOSA-N

02Structure identifiers

2D structurePubChem CID 10184653
Two-dimensional chemical structure of Afatinib (BIBW 2992), CAS 850140-72-6
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres1
Unassigned stereocentres0
Ring count4
Secondary amines1
Tertiary amines1
N-methyl amine sites2
SMILESCN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4
InChINot listed
Formula from structureC24H25ClFN5O3
Molecular weight from structure485.95 g/mol

03Stereochemistry

The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.

Defined centres1Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

4 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Possible N-nitroso structures

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

Matched amine site2 candidates
Chemical structure of Afatinib (BIBW 2992) 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 Afatinib (BIBW 2992), 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
C24H24ClFN6O4
Candidate SMILES
CN(C)C/C=C/C(=O)Nc1cc2c(N(N=O)c3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C23H22ClFN6O4
Candidate SMILES
CN(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N=O

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.

05India 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 850140-72-6 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 850140-72-6 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.

06Names and relationships

Associated parent compound

Afatinib

View API and impurity family

Other names

  • Afatinib
  • 850140-72-6
  • BIBW2992
  • Tomtovok
  • afatinibum
  • NSC-750691
  • 41UD74L59M
  • (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
  • (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
  • CHEBI:61390
  • DTXSID20893451
  • (2E)-N-(4-(3-chloro-4-fluoroanilino)-7-(((3S)-oxolan-3-yl)oxy)quinoxazolin-6-yl)-4-(dimethylamino)but-2-enamide

Related records from the same parent family

07Documented 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.

08Sources