Chemical identity

2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-(piperazin-1-yl)-3,4-dihydroquinazolin-4-yl)acetic acid

CAS 2991059-70-0 · C22H22F4N4O3

01Identity

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

Lazychem IDLC-01672
PubChem CID168446916
Name2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-(piperazin-1-yl)-3,4-dihydroquinazolin-4-yl)acetic acid
CAS RN2991059-70-0
Molecular formulaC22H22F4N4O3
Molecular weight466.43 g/mol
IUPAC name2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-(piperazin-1-yl)-3,4-dihydroquinazolin-4-yl)acetic acid
InChIKeyVGEUYEUHLFEMQV-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 168446916
Two-dimensional chemical structure of 2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-(piperazin-1-yl)-3,4-dihydroquinazolin-4-yl)acetic acid, CAS 2991059-70-0
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 amines2
N-methyl amine sites0
SMILESFC(F)(F)C1=CC(N2C([H])(CC(O)=O)C3=C(C(F)=CC=C3)N=C2N4CCNCC4)=C(OC)C=C1
InChINot listed
Formula from structureC22H22F4N4O3
Molecular weight from structure466.43 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

1 record

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.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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 2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-(piperazin-1-yl)-3,4-dihydroquinazolin-4-yl)acetic acid 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 2-(8-fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-(piperazin-1-yl)-3,4-dihydroquinazolin-4-yl)acetic acid, 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
C22H21F4N5O4
Candidate SMILES
COc1ccc(C(F)(F)F)cc1N1C(N2CCN(N=O)CC2)=Nc2c(F)cccc2C1CC(=O)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 2991059-70-0 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 2991059-70-0 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

Letermovir

View API and impurity family

Other names

No synonyms are listed.

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