U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry RACEMIC
Molecular Formula C18H18N4O2
Molecular Weight 322.3618
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-HYDROXY-N-(DEPYRIDINYLMETHYL)-APATINIB, CIS-

SMILES

c1cc(c(N)nc1)C(=O)Nc2ccc(cc2)[C@]3(CC[C@@]([H])(C3)O)C#N

InChI

InChIKey=RSVVQKNHIANGBY-KSSFIOAISA-N
InChI=1S/C18H18N4O2/c19-11-18(8-7-14(23)10-18)12-3-5-13(6-4-12)22-17(24)15-2-1-9-21-16(15)20/h1-6,9,14,23H,7-8,10H2,(H2,20,21)(H,22,24)/t14-,18-/m0/s1

HIDE SMILES / InChI

Molecular Formula C18H18N4O2
Molecular Weight 322.3618
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 Sat Jun 26 03:51:50 UTC 2021
Edited
by admin
on Sat Jun 26 03:51:50 UTC 2021
Record UNII
FL1TW88LJA
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-HYDROXY-N-(DEPYRIDINYLMETHYL)-APATINIB, CIS-
Common Name English
3-PYRIDINECARBOXAMIDE, 2-AMINO-N-(4-((1R,3S)-1-CYANO-3-HYDROXYCYCLOPENTYL)PHENYL)-, REL-
Systematic Name English
APATINIB METABOLITE M3-1
Common Name English
REL-2-AMINO-N-(4-((1R,3S)-1-CYANO-3-HYDROXYCYCLOPENTYL)PHENYL)-3-PYRIDINECARBOXAMIDE
Systematic Name English
Code System Code Type Description
PUBCHEM
154731566
Created by admin on Sat Jun 26 03:51:50 UTC 2021 , Edited by admin on Sat Jun 26 03:51:50 UTC 2021
PRIMARY
FDA UNII
FL1TW88LJA
Created by admin on Sat Jun 26 03:51:50 UTC 2021 , Edited by admin on Sat Jun 26 03:51:50 UTC 2021
PRIMARY
CAS
1571081-20-3
Created by admin on Sat Jun 26 03:51:50 UTC 2021 , Edited by admin on Sat Jun 26 03:51:50 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE