Roniciclib
(2R,3R)-3-[2-[4-(cyclopropylsulfonimidoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
Molecular Identity
Roniciclib
(2R,3R)-3-[2-[4-(cyclopropylsulfonimidoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
PubChem CID: 71494949
2D Structure
Properties
C18H21F3N4O3S
Molecular Formula
430.40
Molecular Weight
g/mol
430.1286
Exact Mass
Da
4.5
XLogP
Drug-like (Lipinski: < 5)
117
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
10
H-Bond Acceptors
661
Complexity
SMILES
Canonical SMILES
SMILES: CC(C(C)OC1=NC(=NC=C1C(F)(F)F)NC2=CC=C(C=C2)S(=N)(=O)C3CC3)OIsomeric SMILES
SMILES: C[C@H]([C@@H](C)OC1=NC(=NC=C1C(F)(F)F)NC2=CC=C(C=C2)[S@](=N)(=O)C3CC3)OSynonyms(20)
roniciclib1223498-69-8BAY-1000394BAY10-003940W9Q8U337ABAY1000394roniciclibumRefChem:179804(cyclopropyl((4-((4-(((2R,3R)-3-hydroxybutan-2-yl)oxy)-5-(trifluoromethyl)pyrimidin-2-yl)amino)phenyl))imino-lambda6-sulfanyl)one(2R,3R)-3-((2-((4-(cyclopropanesulfonimidoyl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)oxy)butan-2-olRoniciclib [INN]Roniciclib (Synonyms: BAY 1000394)CHEMBL4282338(2R,3R)-3-((2-((4-((R)-Cyclopropanesulfonimidoyl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)oxy)butan-2-ol(2R,3R)-3-[2-[4-(cyclopropylsulfonimidoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
Data from PubChem (NCBI)
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