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Substance Name: 1-Propanone, 1,3-bis((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-piperidinyl)-
RN: 1987905-93-0
UNII: ZPJ4HT8UNA
InChIKey: YVLRPRSHPNBRSQ-KKLWWLSJSA-N

Molecular Formula

  • C47-H46-N12-O3

Molecular Weight

  • 826.9467
 
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Names and Synonyms

Name of Substance

  • 1-Propanone, 1,3-bis((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-piperidinyl)-

Synonyms

  • 1-Propanone, 1,3-bis((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-piperidinyl)-
  • Ibrutinib impurity 6
  • UNII-ZPJ4HT8UNA

Registry Numbers

CAS Registry Number

  • 1987905-93-0

FDA UNII

  • ZPJ4HT8UNA

System Generated Number

  • 1987905930

Structure Descriptors

InChI

1S/C47H46N12O3/c48-44-40-42(31-15-19-37(20-16-31)61-35-11-3-1-4-12-35)54-58(46(40)52-29-50-44)33-9-7-24-56(27-33)26-23-39(60)57-25-8-10-34(28-57)59-47-41(45(49)51-30-53-47)43(55-59)32-17-21-38(22-18-32)62-36-13-5-2-6-14-36/h1-6,11-22,29-30,33-34H,7-10,23-28H2,(H2,48,50,52)(H2,49,51,53)/t33-,34-/m1/s1

InChIKey

YVLRPRSHPNBRSQ-KKLWWLSJSA-N

Smiles

Nc1ncnc2c1c(nn2[C@@H]3CCCN(CCC(=O)N4CCC[C@H](C4)n5nc(c6ccc(Oc7ccccc7)cc6)c8c(N)ncnc58)C3)c9ccc(Oc%10ccccc%10)cc9