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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H40N8O4S
Molecular Weight 620.766
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2R)-2-AMINO-3-(3-(2-(2-DIMETHYLAMINOETHYL(METHYL)AMINO)-4-METHOXY-5-((4-(1-METHYLINDOL-3-YL)PYRIMIDIN-2-YL)AMINO)ANILINO)-3-OXO-PROPYL)SULFANYL-PROPANOIC ACID

SMILES

COC1=C(NC2=NC=CC(=N2)C3=CN(C)C4=CC=CC=C34)C=C(NC(=O)CCSC[C@H](N)C(O)=O)C(=C1)N(C)CCN(C)C

InChI

InChIKey=XGWSQKKLNKMHKG-QFIPXVFZSA-N
InChI=1S/C31H40N8O4S/c1-37(2)13-14-38(3)27-17-28(43-5)25(16-24(27)34-29(40)11-15-44-19-22(32)30(41)42)36-31-33-12-10-23(35-31)21-18-39(4)26-9-7-6-8-20(21)26/h6-10,12,16-18,22H,11,13-15,19,32H2,1-5H3,(H,34,40)(H,41,42)(H,33,35,36)/t22-/m0/s1

HIDE SMILES / InChI

Molecular Formula C31H40N8O4S
Molecular Weight 620.766
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:33:01 UTC 2023
Edited
by admin
on Thu Jul 06 20:33:01 UTC 2023
Record UNII
NL4G273UPN
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2R)-2-AMINO-3-(3-(2-(2-DIMETHYLAMINOETHYL(METHYL)AMINO)-4-METHOXY-5-((4-(1-METHYLINDOL-3-YL)PYRIMIDIN-2-YL)AMINO)ANILINO)-3-OXO-PROPYL)SULFANYL-PROPANOIC ACID
Systematic Name English
OSIMERTINIB METABOLITE M21
Common Name English
Code System Code Type Description
PUBCHEM
155929082
Created by admin on Thu Jul 06 20:33:01 UTC 2023 , Edited by admin on Thu Jul 06 20:33:01 UTC 2023
PRIMARY
FDA UNII
NL4G273UPN
Created by admin on Thu Jul 06 20:33:01 UTC 2023 , Edited by admin on Thu Jul 06 20:33:01 UTC 2023
PRIMARY
Related Record Type Details
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