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

Details

Stereochemistry ABSOLUTE
Molecular Formula C29H32ClF4N7O2.C6H10O4
Molecular Weight 768.198
Optical Activity UNSPECIFIED
Additional Stereochemistry Yes
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0
Stereo Comments AXIAL, R

SHOW SMILES / InChI
Structure of Divarasib adipate

SMILES

OC(=O)CCCCC(O)=O.C[C@H]1CN(CCN1C2=NC(OC[C@@H]3CCCN3C)=NC4=C(F)C(=C(Cl)C=C24)C5=C(C(C)=CC(N)=N5)C(F)(F)F)C(=O)C=C

InChI

InChIKey=KUWNSHZGOCXVAI-QJHJCNPRSA-N
InChI=1S/C29H32ClF4N7O2.C6H10O4/c1-5-21(42)40-9-10-41(16(3)13-40)27-18-12-19(30)22(26-23(29(32,33)34)15(2)11-20(35)36-26)24(31)25(18)37-28(38-27)43-14-17-7-6-8-39(17)4;7-5(8)3-1-2-4-6(9)10/h5,11-12,16-17H,1,6-10,13-14H2,2-4H3,(H2,35,36);1-4H2,(H,7,8)(H,9,10)/t16-,17-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C6H8O4
Molecular Weight 144.1253
Charge -2
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C29H32ClF4N7O2
Molecular Weight 622.057
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 Dec 16 15:33:51 GMT 2023
Edited
by admin
on Sat Dec 16 15:33:51 GMT 2023
Record UNII
OA9191WV3C
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Divarasib adipate
USAN  
Official Name English
RO7435846 ADIPATE
Code English
RG-6330 ADIPATE
Code English
Hexanedioic acid, compd. with 1-[(3S)-4-[(7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]-4-quinazolinyl]-3-methyl-1-piperazinyl]-2-propen-1-one (1:1)
Systematic Name English
1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}prop-2-en-1-one hexanedioate
Systematic Name English
RG6330 ADIPATE
Code English
DIVARASIB ADIPATE [USAN]
Common Name English
RO-7435846 ADIPATE
Code English
2-Propen-1-one, 1-[(3S)-4-[(7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]-4-quinazolinyl]-3-methyl-1-piperazinyl]-, hexanedioate (salt) (1:1)
Systematic Name English
GDC-6036 ADIPATE
Code English
Code System Code Type Description
SMS_ID
300000013621
Created by admin on Sat Dec 16 15:33:51 GMT 2023 , Edited by admin on Sat Dec 16 15:33:51 GMT 2023
PRIMARY
PUBCHEM
164888922
Created by admin on Sat Dec 16 15:33:51 GMT 2023 , Edited by admin on Sat Dec 16 15:33:51 GMT 2023
PRIMARY
USAN
LM-129
Created by admin on Sat Dec 16 15:33:51 GMT 2023 , Edited by admin on Sat Dec 16 15:33:51 GMT 2023
PRIMARY
FDA UNII
OA9191WV3C
Created by admin on Sat Dec 16 15:33:51 GMT 2023 , Edited by admin on Sat Dec 16 15:33:51 GMT 2023
PRIMARY
CAS
2762240-36-6
Created by admin on Sat Dec 16 15:33:51 GMT 2023 , Edited by admin on Sat Dec 16 15:33:51 GMT 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY