Cenacitinib
1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea
Molecular Identity
Cenacitinib
1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea
PubChem CID: 156338076
2D Structure
Properties
C19H19F2N7O3
Molecular Formula
431.40
Molecular Weight
g/mol
431.1517
Exact Mass
Da
1.9
XLogP
Drug-like (Lipinski: < 5)
114
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
9
H-Bond Acceptors
664
Complexity
SMILES
Canonical SMILES
SMILES: CNC1=CC(=NC2=C(C=NN12)NC(=O)NC3CC3F)NC4=C5C(=CC(=C4)F)OCCO5Isomeric SMILES
SMILES: CNC1=CC(=NC2=C(C=NN12)NC(=O)N[C@@H]3C[C@@H]3F)NC4=C5C(=CC(=C4)F)OCCO5Synonyms(17)
cenacitinib2641636-52-2VTX958N-[(1R,2S)-2-Fluorocyclopropyl]-N'-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea1-[(1R,2S)-2-fluorocyclopropyl]-3-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ureacenacitinib [INN]SB88R8KGL3orb2695402CHEMBL6068046SCHEMBL23327405SCHEMBL29868470GTPL13487compound 5 [US20210139486]T201149N-[(1R,2S)-2-Fluorocyclopropyl]-N inverted exclamation marka-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]urea
Data from PubChem (NCBI)
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