Chemical identity

Ibrutinib Amino Piperidine Impurity

CAS 1701403-10-2 · C22H24Cl2N6O

01Identity

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

Lazychem IDLC-16854
PubChem CID121305337
NameIbrutinib Amino Piperidine Impurity
CAS RN1701403-10-2
Molecular formulaC22H24Cl2N6O
Molecular weight459.37 g/mol
IUPAC name(R)-3-(4-phenoxyphenyl)-1-(piperidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine dihydrochloride
InChIKeyZGTOUEKDPROJPB-GGMCWBHBSA-N

02Structure identifiers

2D structurePubChem CID 121305337
2D structure: Ibrutinib Amino Piperidine Impurity, CAS 1701403-10-2
Structure of Ibrutinib Amino Piperidine Impurity (CAS 1701403-10-2). LazyChem record. Source identity: PubChem CID 121305337. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC22H24Cl2N6O
InChIKeyZGTOUEKDPROJPB-GGMCWBHBSA-N
Ring count5
Defined stereocentres1
Unassigned stereocentres0
SMILESC1C[C@H](CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N.Cl.Cl
InChIInChI=1S/C22H22N6O.2ClH/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;;/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);2*1H/t16-;;/m1../s1

03Stereochemistry

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

Defined stereocentres12D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact 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

A record-level structural review indicates a possible N-nitroso candidate. This is not a confirmed impurity, formation prediction or analytical finding.

Possible structure candidateUnconfirmed identity
Possible N-nitroso structural candidate related to Ibrutinib Amino Piperidine Impurity, CAS 1701403-10-2
No CAS number, formation claim or analytical confirmation is assigned.

A structural result alone does not establish that a nitrosamine forms. A process-specific and analytical assessment is required.

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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 1701403-10-2 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 1701403-10-2 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

Ibrutinib

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