Chemical identity

5-Chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-5-methyl-4-(piperidin-4-yl)phenyl)pyrimidine-2,4-diamine

CAS 1807448-17-4 · C26H32ClN5O3S

01Identity

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

Lazychem IDLC-03458
PubChem CID141458128
Name5-Chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-5-methyl-4-(piperidin-4-yl)phenyl)pyrimidine-2,4-diamine
CAS RN1807448-17-4
Molecular formulaC26H32ClN5O3S
Molecular weight530.08 g/mol
IUPAC name5-Chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-5-methyl-4-(piperidin-4-yl)phenyl)pyrimidine-2,4-diamine
InChIKeyBXJYIWUWXJWABE-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 141458128
Two-dimensional chemical structure of 5-Chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-5-methyl-4-(piperidin-4-yl)phenyl)pyrimidine-2,4-diamine, CAS 1807448-17-4
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 stereocentres0
Ring count4
Secondary amines3
Tertiary amines0
N-methyl amine sites0
SMILESCC1=CC(=C(C=C1C2CCNCC2)OC)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
InChINot listed
Formula from structureC26H32ClN5O3S
Molecular weight from structure530.08 g/mol

03Possible N-nitroso structures

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

Matched amine site3 candidates
Chemical structure of 5-Chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-5-methyl-4-(piperidin-4-yl)phenyl)pyrimidine-2,4-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 5-Chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-5-methyl-4-(piperidin-4-yl)phenyl)pyrimidine-2,4-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
C26H31ClN6O4S
Candidate SMILES
COc1cc(C2CCN(N=O)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C26H31ClN6O4S
Candidate SMILES
COc1cc(C2CCNCC2)c(C)cc1N(N=O)c1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Candidate 3Possible N-nitroso structural candidate
Calculated formula
C26H31ClN6O4S
Candidate SMILES
COc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(N(N=O)c2ccccc2S(=O)(=O)C(C)C)n1

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 FOUNDCAS 1807448-17-4 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1807448-17-4 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.

05Names and relationships

Associated parent compound

Ceritinib

View API and impurity family

Other names

  • 5-Chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-5-methyl-4-(piperidin-4-yl)phenyl)pyrimidine-2,4-diamine
  • 1807448-17-4
  • CHEMBL4596720
  • SCHEMBL24852882
  • US10647694, Example 3
  • BDBM441913
  • US10647694, Example 40
  • US10647694, Example 43
  • US10647694, Example 45

Related records from the same parent family

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