Identität

Ibrutinib dimer

Nicht angegeben · C50H48N12O4

01Identität

Lazychem ID	LC-38901
CAS RN	Nicht angegeben
PubChem CID	68368145
Molecular formula	C50H48N12O4
Molecular weight	881.0 g/mol
IUPAC name	1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-one
InChIKey	PPDQAMODZKHBII-LQFQNGICSA-N

02Struktur und Stereochemie

Two-dimensional chemical structure of Ibrutinib dimer — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 10 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres	2
Ring count	10
Secondary amines	1
Tertiary amines	0

SMILES	C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)NCCC(=O)N6CCC[C@H](C6)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N
InChI	Nicht angegeben

03Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres2Structure assigned

Unassigned centres0Structure unspecified

Assignment statusFully assignedExact published identity

Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

3 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.

Ibrutinib dimer

CAS not listed

PPDQAMODZKHBII-LQFQNGICSA-N

Current configuration

Two-dimensional chemical structure of 1-((S)-3-(4-((3-((R)-3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-oxopropyl)amino)-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one

1-((S)-3-(4-((3-((R)-3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-oxopropyl)amino)-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one

CAS not listed

PPDQAMODZKHBII-MPQUPPDSSA-N

2 defined, 0 unassigned centres

Ibrutinib Impurity G / Dimer Impurity (Impurity B)

CAS 2031255-23-7

PPDQAMODZKHBII-UHFFFAOYSA-N

0 defined, 2 unassigned centres

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.

04Status in Indien

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

Ibrutinib dimer

01Identität

02Struktur und Stereochemie

03Stereochemistry

Published same-connectivity configurations

Ibrutinib dimer

1-((S)-3-(4-((3-((R)-3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-oxopropyl)amino)-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one

Ibrutinib Impurity G / Dimer Impurity (Impurity B)

04Status in Indien

05Namen und Beziehungen

API und Ausgangsarzneistoff

Namen und Beziehungen

06Quellen

01Identität

02Struktur und Stereochemie

03Stereochemistry

Published same-connectivity configurations

Ibrutinib dimer

1-((S)-3-(4-((3-((R)-3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-oxopropyl)amino)-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one

Ibrutinib Impurity G / Dimer Impurity (Impurity B)

04Status in Indien

05Namen und Beziehungen

API und Ausgangsarzneistoff

Namen und Beziehungen

Verunreinigungen und verwandte Verbindungen

06Quellen