1-((R)-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), 98%

cas: 2031255-23-7 — see every product listed under this CAS number, including other names

1-((R)-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), 98% (CAS 2031255-23-7) is a chemical reagent available from Chemat. Available pack sizes: 50mg, 100mg. Offered by: Fluorochem.

• 2D
• 3D

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 (CAS 2031255-23-7) is a chemical compound with the molecular formula C50H48N12O4 and a molecular weight of 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.

Identity

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
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

Computed by PubChem (NCBI)

Synonyms: Ibrutinib dimer, Ibrutinib Dimer (~90%), Ibrutinib Dimer Impurity, Irotinib impurity E, Ibrutinib impurity MDAEJ, Ibrutinib Dimer Imp, Impurity API-IM11, orb1992829

Isomers (same molecular formula)

3-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]propanamide C₅₀H₄₈N₁₂O₄

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-[4-imino-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-2-yl]propan-1-one C₅₀H₄₈N₁₂O₄

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-[4-imino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[5,4-d]pyrimidin-5-yl]propan-1-one C₅₀H₄₈N₁₂O₄

1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-[4-imino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazolo[5,4-d]pyrimidin-5-yl]propan-1-one C₅₀H₄₈N₁₂O₄