Chemical identity

Dihydrodiol Ibrutinib

CAS 1654820-87-7 · C25H26N6O4

01Identity

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

Lazychem IDLC-12955
PubChem CID91971609
NameDihydrodiol Ibrutinib
CAS RN1654820-87-7
Molecular formulaC25H26N6O4
Molecular weight474.52 g/mol
IUPAC name1-((R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-2,3-dihydroxypropan-1-one
InChIKeyNWKPMPRXJGMTKQ-DIAVIDTQSA-N

02Structure identifiers

2D structurePubChem CID 91971609
Two-dimensional chemical structure of Dihydrodiol Ibrutinib, CAS 1654820-87-7
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre. These statements are calculated from the published structure string.

Defined stereocentres1
Unassigned stereocentres1
Ring count5
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC1C[C@H](CN(C1)C(=O)C(CO)O)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChINot listed
Formula from structureC25H26N6O4
Molecular weight from structure474.52 g/mol

03Stereochemistry

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

Defined centres1Structure assigned
Unassigned centres1Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

2 records

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.

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 1654820-87-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1654820-87-7 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

  • Dihydrodiol Ibrutinib / Ibrutinib Impurity 3
  • Dihydrodiol Ibrutinib
  • Ibrutinib Impurity 3
  • Pci-45227
  • 1654820-87-7
  • Ibrutinib metabolite M37
  • JNJ-54243761
  • 29446230GA
  • 1-Propanone, 1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-piperidinyl)-2,3-dihydroxy-
  • RefChem:170502
  • 1-((R)-3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-2,3-dihydroxypropan-1-one
  • 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one

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