Ibrutinib Impurity 14

cas: 2417548-76-4 — see every product listed under this CAS number, including other names

Ibrutinib Impurity 14 (CAS 2417548-76-4) is a chemical reagent available from Chemat. Available pack sizes: on request. Offered by: Chemat Brand.

brandChemat Brand
catalog numberULI061019
cas2417548-76-4
sizeon request
availability Do potwierdzenia przez Chemat|To be confirmed by Chemat
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purityNo data
categoryChemicals
delivery timeTo be confirmed by Chemat
Structural formula: {0} (CAS {1})

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 (CAS 2417548-76-4) 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-[4-imino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[5,4-d]pyrimidin-5-yl]propan-1-one. InChIKey: BDBRPLQKDJWEDP-LQFQNGICSA-N.

Identity
Molecular formulaC50H48N12O4
Molecular weight881.0 g/mol
IUPAC name1-[(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
InChIKeyBDBRPLQKDJWEDP-LQFQNGICSA-N
SMILESC=CC(=O)N1CCC[C@H](C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=N)N(C=N3)CCC(=O)N6CCC[C@H](C6)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N

Computed by PubChem (NCBI)

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

Also listed as

Ibrutinib Impurity 5 Chemat Brand CAS 2417548-76-4
1-((R)-3-(5-(3-((R)-3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-3-oxopropyl)-4-imino-3-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, 95% Chemat Brand CAS 2417548-76-4