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| Ligand Name: N-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB399 |
PubChem:
57335384
|
Synonym(s):
- rociletinib
- 1374640-70-6
- co-1686
- avl-301
- cnx-419
- co-1686 (avl-301)
- n-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide
- unii-72ah61702g
- rociletinib (co-1686, avl-301)
- 72ah61702g
- cs-1631
- n-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
- n-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)prop-2-enamide
- co1686
- n-[3-[[2-[[4-(4-acetyl-1-piperazinyl)-2-methoxyphenyl]amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]phenyl]-2-propenamide
- rociletinib [usan:inn]
- co 1686
- tube721
- rociletinib (usan/inn)
- rociletinib; co-1686
- rociletinib(avl-301,cnx-419,co-1686)
- rociletinib (co-1686)
- gtpl7966
- schembl4177736
- chembl3545308
- amy9218
- ex-a228
- c27h28f3n7o3
- bdbm149404
- hms3653g08
- aob87314
- bcp07085
- 2334ah
- mfcd26793864
- nsc779405
- nsc783605
- nsc800872
- s7284
- zinc98043800
- akos025401943
- akos032949985
- ccg-270031
- db11907
- nsc-779405
- nsc-783605
- nsc-800872
- sb16488
- ncgc00386293-08
- ac-27467
- ak174788
- as-17009
- da-34963
- hy-15729
- qc-11547
- us8975249, i-4
- ft-0696686
- sw219475-1
- d10858
- q27088606
- co-1686|||n-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
show 59 synonym(s)
|
| DrugBank: DB11907 |
ChEMBL: CHEMBL3545308 |
| Canonical SMILES: CC(=O)N1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(C(F)(F)F)c(n3)Nc4cccc(c4)NC(=O)C=C |
| Standard InChI: InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) |
| Molecular Formula: C27H28F3N7O3 |
Mol. Weight: 555.2206 |
logP: 4.7842 |
| HBD: 3 | HBA: 8 |
| #Rotatable Bonds: 8 | TPSA: 111.72 |