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Details

Stereochemistry ACHIRAL
Molecular Formula C22H23ClFN5O2.2C7H8O3S
Molecular Weight 788.3084
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of NEPTINIB DITOSYLATE

SMILES

CCOc1cc2c(cc1N=C(/C(/[H])=C(\[H])/CN(C)C)O)c(ncn2)Nc3ccc(c(c3)Cl)F.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O

InChI

InChIKey=MCEGMGYYDQRIMH-TXOOBNKBSA-N
InChI=1S/C22H23ClFN5O2.2C7H8O3S/c1-4-31-20-12-18-15(11-19(20)28-21(30)6-5-9-29(2)3)22(26-13-25-18)27-14-7-8-17(24)16(23)10-14;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-8,10-13H,4,9H2,1-3H3,(H,28,30)(H,25,26,27);2*2-5H,1H3,(H,8,9,10)/b6-5+;;

HIDE SMILES / InChI

Molecular Formula C22H23ClFN5O2
Molecular Weight 443.9025
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Molecular Formula C7H8O3S
Molecular Weight 172.203
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jun 25 21:34:57 UTC 2021
Edited
by admin
on Fri Jun 25 21:34:57 UTC 2021
Record UNII
TA6UHD60QT
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NEPTINIB DITOSYLATE
Common Name English
NEPTINIB DI-P-METHYLBENZENESULFONATE
Common Name English
2-BUTENAMIDE, N-(4-((3-CHLORO-4-FLUOROPHENYL)AMINO)-7-ETHOXY-6-QUINAZOLINYL)-4-(DIMETHYLAMINO)-, 4-METHYLBENZENESULFONATE (1:2)
Systematic Name English
Code System Code Type Description
PUBCHEM
132164922
Created by admin on Fri Jun 25 21:34:57 UTC 2021 , Edited by admin on Fri Jun 25 21:34:57 UTC 2021
PRIMARY
FDA UNII
TA6UHD60QT
Created by admin on Fri Jun 25 21:34:57 UTC 2021 , Edited by admin on Fri Jun 25 21:34:57 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY