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Details

Stereochemistry ACHIRAL
Molecular Formula 2C22H23ClFN5O2.4C7H8O3S.3H2O
Molecular Weight 1630.6628
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of NEPTINIB DITOSYLATE SESQUIHYDRATE

SMILES

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

InChI

InChIKey=IMFOYUNYXMILAB-QJDFXMDPSA-N
InChI=1S/2C22H23ClFN5O2.4C7H8O3S.3H2O/c2*1-4-31-20-12-18-15(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;4*1-6-2-4-7(5-3-6)11(8,9)10;;;/h2*5-8,10-13H,4,9H2,1-3H3,(H,28,30)(H,25,26,27);4*2-5H,1H3,(H,8,9,10);3*1H2/b2*6-5+;;;;;;;

HIDE SMILES / InChI

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

Molecular Formula H2O
Molecular Weight 18.0153
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

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

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 09:46:09 UTC 2021
Edited
by admin
on Sat Jun 26 09:46:09 UTC 2021
Record UNII
E0JU81E15K
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NEPTINIB DITOSYLATE SESQUIHYDRATE
Common Name English
(E)-N-(4-((3-CHLORO-4-FLUOROPHENYL) AMINO)-7-ETHOXYQUINAZOLIN -6-YL)-4-(DIMETHYLAMINO)BUT-2-ENAMIDE BIS(4-METHYLBENZENESULFONATE) SESQUIHYDRATE
Systematic Name English
Code System Code Type Description
PUBCHEM
134819918
Created by admin on Sat Jun 26 09:46:09 UTC 2021 , Edited by admin on Sat Jun 26 09:46:09 UTC 2021
PRIMARY
FDA UNII
E0JU81E15K
Created by admin on Sat Jun 26 09:46:09 UTC 2021 , Edited by admin on Sat Jun 26 09:46:09 UTC 2021
PRIMARY
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PARENT -> SALT/SOLVATE
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ACTIVE MOIETY