Rilzabrutinib
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
Molecular Identity
Rilzabrutinib
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
PubChem CID: 73388818
2D Structure
Properties
C36H40FN9O3
Molecular Formula
665.80
Molecular Weight
g/mol
665.3238
Exact Mass
Da
3.4
XLogP
Drug-like (Lipinski: < 5)
139
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
11
H-Bond Acceptors
1230
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)(C=C(C#N)C(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N)N6CCN(CC6)C7COC7Isomeric SMILES
SMILES: CC(C)(/C=C(\C#N)/C(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N)N6CCN(CC6)C7COC7Synonyms(20)
RilzabrutinibPRN1008PRN-10081575591-66-0(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrileRilzabrutinib [INN]Rilzabrutinib [USAN]NWN58M4F5TExample 31 [WO2014039899]Example 31 (WO2014039899)(E/Z)-(R)-2-(3-(4-Amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile1-Piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-alpha-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-beta-oxo-, (alphaE/Z,3R)-(E)-2-((3R)-3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo(3,4-d)pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrileRefChem:8836421-PIPERIDINEPROPANENITRILE, 3-(4-AMINO-3-(2-FLUORO-4-PHENOXYPHENYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-1-YL)-.ALPHA.-(2-METHYL-2-(4-(3-OXETANYL)-1-PIPERAZINYL)PROPYLIDENE)-.BETA.-OXO-, (.ALPHA.E/Z,3R)-
Data from PubChem (NCBI)
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