Chemical identity

Propanamino-Osimertinib Dimer

CAS not listed · C53H64N14O3

01Identity

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

Lazychem IDLC-32993
PubChem CID169437941
NamePropanamino-Osimertinib Dimer
CAS RNNot listed
Molecular formulaC53H64N14O3
Molecular weight945.2 g/mol
IUPAC name3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
InChIKeyCCANFKITBORZEN-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 169437941
Two-dimensional chemical structure of Propanamino-Osimertinib Dimer
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 8 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count8
Secondary amines3
Tertiary amines4
N-methyl amine sites6
SMILESCN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NCCC(=O)NC5=CC(=C(C=C5N(C)CCN(C)C)OC)NC6=NC=CC(=N6)C7=CN(C8=CC=CC=C87)C)N(C)CCN(C)C)OC
InChINot listed
Formula from structureC53H64N14O3
Molecular weight from structure945.2 g/mol

03Possible N-nitroso structures

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

Matched amine site9 candidates
Chemical structure of Propanamino-Osimertinib Dimer 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 Propanamino-Osimertinib Dimer, 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
C53H63N15O4
Candidate SMILES
COc1cc(N(C)CCN(C)C)c(NC(=O)CCNc2cc(N(N=O)c3nccc(-c4cn(C)c5ccccc45)n3)c(OC)cc2N(C)CCN(C)C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C53H63N15O4
Candidate SMILES
COc1cc(N(C)CCN(C)C)c(NC(=O)CCN(N=O)c2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)c(OC)cc2N(C)CCN(C)C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
Candidate 3Possible N-nitroso structural candidate
Calculated formula
C53H63N15O4
Candidate SMILES
COc1cc(N(C)CCN(C)C)c(NCCC(=O)Nc2cc(N(N=O)c3nccc(-c4cn(C)c5ccccc45)n3)c(OC)cc2N(C)CCN(C)C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
Candidate 4Possible N-nitroso structural candidate
Calculated formula
C52H61N15O4
Candidate SMILES
COc1cc(N(C)CCN(C)C)c(NC(=O)CCNc2cc(Nc3nccc(-c4cn(N=O)c5ccccc45)n3)c(OC)cc2N(C)CCN(C)C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
Candidate 5Possible N-nitroso structural candidate
Calculated formula
C52H61N15O4
Candidate SMILES
COc1cc(N(C)CCN(C)C)c(NCCC(=O)Nc2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)c(OC)cc2N(CCN(C)C)N=O)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
Candidate 6Possible N-nitroso structural candidate
Calculated formula
C52H61N15O4
Candidate SMILES
COc1cc(N(C)CCN(C)C)c(NCCC(=O)Nc2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)c(OC)cc2N(C)CCN(C)N=O)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
Candidate 7Possible N-nitroso structural candidate
Calculated formula
C52H61N15O4
Candidate SMILES
COc1cc(N(C)CCN(C)C)c(NCCC(=O)Nc2cc(Nc3nccc(-c4cn(N=O)c5ccccc45)n3)c(OC)cc2N(C)CCN(C)C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
Candidate 8Possible N-nitroso structural candidate
Calculated formula
C52H61N15O4
Candidate SMILES
COc1cc(N(C)CCN(C)C)c(NC(=O)CCNc2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)c(OC)cc2N(CCN(C)C)N=O)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1

The page shows the first 8 of 9 unique structural candidates.

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 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.

05Names 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.

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