Chemical identity

(S)-N4-(4-FLUOROPHENYL)-7-((TETRAHYDROFURAN-3-YL)OXY)QUINAZOLINE-4,6-DIAMINE

CAS 2413212-07-2 · C18H17FN4O2

01Identity

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

Lazychem IDLC-05133
PubChem CID125342095
Name(S)-N4-(4-FLUOROPHENYL)-7-((TETRAHYDROFURAN-3-YL)OXY)QUINAZOLINE-4,6-DIAMINE
CAS RN2413212-07-2
Molecular formulaC18H17FN4O2
Molecular weight340.36 g/mol
IUPAC name(S)-N4-(4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4, 6-diamine
InChIKeyDCBBEFYNODKZDK-ZDUSSCGKSA-N

02Structure identifiers

2D structurePubChem CID 125342095
Two-dimensional chemical structure of (S)-N4-(4-FLUOROPHENYL)-7-((TETRAHYDROFURAN-3-YL)OXY)QUINAZOLINE-4,6-DIAMINE, CAS 2413212-07-2
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 amines0
N-methyl amine sites0
SMILESC1COC[C@H]1OC2=C(C=C3C(=C2)N=CN=C3NC4=CC=C(C=C4)F)N
InChINot listed
Formula from structureC18H17FN4O2
Molecular weight from structure340.36 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

2 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 site1 candidate
Chemical structure of (S)-N4-(4-FLUOROPHENYL)-7-((TETRAHYDROFURAN-3-YL)OXY)QUINAZOLINE-4,6-DIAMINE 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 (S)-N4-(4-FLUOROPHENYL)-7-((TETRAHYDROFURAN-3-YL)OXY)QUINAZOLINE-4,6-DIAMINE, 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
C18H16FN5O3
Candidate SMILES
Nc1cc2c(N(N=O)c3ccc(F)cc3)ncnc2cc1O[C@H]1CCOC1

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 2413212-07-2 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 2413212-07-2 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 Impurity 6
  • (S)-N4-(4-Fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine (Afatinib Impurity)
  • 2413212-07-2
  • (S)-N4-(4-FLUOROPHENYL)-7-((TETRAHYDROFURAN-3-YL)OXY)QUINAZOLINE-4,6-DIAMINE
  • Deschloro-N-des(4-dimethylamino-2-en-1-oxo)butyl Afatinib
  • Afatinib impurity V
  • SBW3JMP6HJ
  • orb3181345
  • CS-0255330
  • F83293
  • F988584
  • 4,6-Quinazolinediamine, N4-(4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-

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