Chemical identity

N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxolanyloxy)-6-quinazolinyl]-4-(dimethylamino)-2-butenamide

CAS not listed · C24H25ClFN5O3

01Identity

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

Lazychem IDLC-40565
PubChem CID53445376
NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-oxolanyloxy)-6-quinazolinyl]-4-(dimethylamino)-2-butenamide
CAS RNNot listed
Molecular formulaC24H25ClFN5O3
Molecular weight485.9 g/mol
IUPAC nameN-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
InChIKeyULXXDDBFHOBEHA-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 53445376
Two-dimensional chemical structure of N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxolanyloxy)-6-quinazolinyl]-4-(dimethylamino)-2-butenamide
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, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres1
Ring count4
Secondary amines1
Tertiary amines1
N-methyl amine sites2
SMILESCN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4
InChINot listed
Formula from structureC24H25ClFN5O3
Molecular weight from structure485.9 g/mol

03Stereochemistry

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

Defined centres0Structure assigned
Unassigned centres1Structure unspecified
Assignment statusUnassignedExact 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 N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxolanyloxy)-6-quinazolinyl]-4-(dimethylamino)-2-butenamide 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 N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxolanyloxy)-6-quinazolinyl]-4-(dimethylamino)-2-butenamide, 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)CC=CC(=O)Nc1cc2c(N(N=O)c3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C23H22ClFN6O4
Candidate SMILES
CN(CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1)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 FOUNDNo CAS number is available for an exact comparison.
SCOMETNO EXACT REVIEWED CAS MATCHNo CAS number is available for an exact comparison.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

06Names and relationships

Associated parent compound

No parent compound is listed.

Other names

No synonyms are listed.

Related records from the same parent family

No related records are linked by parent name.

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