Chemical identity

N1,N6 [ 1,3-(1-Oxopropylene)] Ibrutinib

CAS 1917333-91-5 · C28H26N6O3

01Identity

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

Lazychem IDLC-16863
PubChem CID121314196
NameN1,N6 [ 1,3-(1-Oxopropylene)] Ibrutinib
CAS RN1917333-91-5
Molecular formulaC28H26N6O3
Molecular weight494.56 g/mol
IUPAC name(R)-8-(1-acryloylpiperidin-3-yl)-10-(4-phenoxyphenyl)-3,4-dihydropyrazolo[4,3-e]pyrimido[1,2-c]pyrimidin-2(8H)-one
InChIKeyFSCNEJORXHNHBP-HXUWFJFHSA-N

02Structure identifiers

2D structurePubChem CID 121314196
Two-dimensional chemical structure of N1,N6 [ 1,3-(1-Oxopropylene)] Ibrutinib, CAS 1917333-91-5
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 6 rings, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre. These statements are calculated from the published structure string.

Defined stereocentres1
Unassigned stereocentres0
Ring count6
Secondary amines0
Tertiary amines1
N-methyl amine sites0
SMILESC=CC(=O)N1CCC[C@H](C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C6=NC(=O)CCN6C=N3
InChINot listed
Formula from structureC28H26N6O3
Molecular weight from structure494.56 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

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.

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 1917333-91-5 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1917333-91-5 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

Ibrutinib

View API and impurity family

Other names

  • Ibrutinib Impurity 23
  • (R)-8-(1-Acryloylpiperidin-3-yl)-10-(4-phenoxyphenyl)-3,4-dihydropyrazolo[4,3-e]pyrimido[1,2-c]pyrimidin-2(8H)-one (Ibrutinib Impurity)
  • 1917333-91-5
  • (R)-8-(1-ACRYLOYLPIPERIDIN-3-YL)-10-(4-PHENOXYPHENYL)-3,4-DIHYDROPYRAZOLO[4,3-E]PYRIMIDO[1,2-C]PYRIMIDIN-2(8H)-ONE
  • 3,4-Dihydro-8-[(3R)-1-(1-oxo-2-propen-1-yl)-3-piperidinyl]-10-(4-phenoxyphenyl)pyrazolo[4,3-e]pyrimido[1,2-c]pyrimidin-2(8H)-one
  • N1,N6 [ 1,3-(1-Oxopropylene)] Ibrutinib
  • C28H26N6O3
  • UXD75R7JVS
  • orb3181394
  • SCHEMBL17723823
  • 3-(4-phenoxyphenyl)-5-[(3R)-1-prop-2-enoylpiperidin-3-yl]-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-12-one
  • CS-0167157

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