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Details

Stereochemistry ABSOLUTE
Molecular Formula C47H46N12O3
Molecular Weight 826.9467
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-PROPANONE, 1,3-BIS((3R)-3-(4-AMINO-3-(4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-1-PIPERIDINYL)-

SMILES

NC1=C2C(=NC=N1)N(N=C2C3=CC=C(OC4=CC=CC=C4)C=C3)[C@@H]5CCCN(CCC(=O)N6CCC[C@H](C6)N7N=C(C8=C(N)N=CN=C78)C9=CC=C(OC%10=CC=CC=C%10)C=C9)C5

InChI

InChIKey=YVLRPRSHPNBRSQ-KKLWWLSJSA-N
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

HIDE SMILES / InChI

Molecular Formula C47H46N12O3
Molecular Weight 826.9467
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 23:37:42 UTC 2023
Edited
by admin
on Thu Jul 06 23:37:42 UTC 2023
Record UNII
ZPJ4HT8UNA
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-PROPANONE, 1,3-BIS((3R)-3-(4-AMINO-3-(4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-1-PIPERIDINYL)-
Systematic Name English
IBRUTINIB IMPURITY 6
Common Name English
Code System Code Type Description
PUBCHEM
141462225
Created by admin on Thu Jul 06 23:37:42 UTC 2023 , Edited by admin on Thu Jul 06 23:37:42 UTC 2023
PRIMARY
FDA UNII
ZPJ4HT8UNA
Created by admin on Thu Jul 06 23:37:42 UTC 2023 , Edited by admin on Thu Jul 06 23:37:42 UTC 2023
PRIMARY
CAS
1987905-93-0
Created by admin on Thu Jul 06 23:37:42 UTC 2023 , Edited by admin on Thu Jul 06 23:37:42 UTC 2023
PRIMARY
Related Record Type Details
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