Rociletinib
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Molecular Identity
Rociletinib
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID: 57335384
2D Structure
Properties
C27H28F3N7O3
Molecular Formula
555.60
Molecular Weight
g/mol
555.2206
Exact Mass
Da
4
XLogP
Drug-like (Lipinski: < 5)
112
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
11
H-Bond Acceptors
871
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OCIsomeric SMILES
SMILES: CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OCSynonyms(20)
Rociletinib1374640-70-6CO-1686AVL-301CS-1631CNX-419N-(3-((2-((4-(4-Acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)prop-2-enamideDTXSID80102595872AH61702GrociletinibumN-(3-{[2-{[4-(4-Acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)prop-2-enamideRefChem:883681L01XE37DTXCID701510209N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Rociletinib
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