R1L

(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile


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Chemical Component Summary

Name(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SynonymsRilzabrutinib
Identifiers(~{E})-2-[(3~{R})-3-[4-azanyl-3-(2-fluoranyl-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]carbonyl-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
FormulaC36 H40 F N9 O3
Molecular Weight665.76
TypeNON-POLYMER
Isomeric SMILESCC(C)(/C=C(\C#N)/C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4F)Oc5ccccc5)c(ncn3)N)N6CCN(CC6)C7COC7
InChIInChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1
InChIKeyLCFFREMLXLZNHE-GBOLQPHISA-N

Chemical Details

Formal Charge0
Atom Count89
Chiral Atom Count1
Bond Count95
Aromatic Bond Count22

Drug Info: DrugBank

DrugBank IDDB17709 
NameRilzabrutinib
Groups investigational
DescriptionRilzabrutinib is an oral, reversible covalent inhibitor of Bruton's tyrosine kinase being investigated for the treatment of immune disorders, such as immune thrombocytopenic purpura.[A259073, A259078]
Synonyms
  • Rilzabrutinib
  • (e/z)-(r)-2-(3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile
  • 1-piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)-.alpha.-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-.beta.-oxo-, (.alpha.e/z,3r)-
CAS number1575591-66-0

Related Resource References

Resource NameReference
Pharos CHEMBL3702854
PubChem 73388818
ChEMBL CHEMBL3702854