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Details

Stereochemistry EPIMERIC
Molecular Formula C25H28N6O5
Molecular Weight 492.528
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 2
E/Z Centers 0
Charge 0
Stereo Comments ASSUMED STEREOCHEMISTRY MAINTAINED DURING TRANSFORMATION

SHOW SMILES / InChI
Structure of N-(2-(4-AMINO-3-(4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-5-HYDROXYPENTYL)-2,3-DIHYDROXYPROPANAMIDE, (R)-

SMILES

c1ccc(cc1)Oc2ccc(cc2)-c3c4c(N)ncnc4n([C@]([H])(CCCO)CN=C(C([H])(CO)O)O)n3

InChI

InChIKey=DVCNSWDKMCUNLP-DIAVIDTQSA-N
InChI=1S/C25H28N6O5/c26-23-21-22(16-8-10-19(11-9-16)36-18-6-2-1-3-7-18)30-31(24(21)29-15-28-23)17(5-4-12-32)13-27-25(35)20(34)14-33/h1-3,6-11,15,17,20,32-34H,4-5,12-14H2,(H,27,35)(H2,26,28,29)/t17-,20?/m1/s1

HIDE SMILES / InChI

Molecular Formula C25H28N6O5
Molecular Weight 492.528
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 1 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 13:54:25 UTC 2021
Edited
by admin
on Sat Jun 26 13:54:25 UTC 2021
Record UNII
YLV55WHI7Q
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-(2-(4-AMINO-3-(4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-5-HYDROXYPENTYL)-2,3-DIHYDROXYPROPANAMIDE, (R)-
Systematic Name English
IBRUTINIB METABOLITE M24
Common Name English
PROPANAMIDE, N-(2-(4-AMINO-3-(4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-5-HYDROXYPENTYL)-2,3-DIHYDROXY-, (R)-
Common Name English
Code System Code Type Description
FDA UNII
YLV55WHI7Q
Created by admin on Sat Jun 26 13:54:25 UTC 2021 , Edited by admin on Sat Jun 26 13:54:25 UTC 2021
PRIMARY
CAS
1838132-93-6
Created by admin on Sat Jun 26 13:54:25 UTC 2021 , Edited by admin on Sat Jun 26 13:54:25 UTC 2021
NON-SPECIFIC STEREOCHEMISTRY
PUBCHEM
137321961
Created by admin on Sat Jun 26 13:54:25 UTC 2021 , Edited by admin on Sat Jun 26 13:54:25 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE