Ono-4059 (hydrochloride)

C25H23ClN6O3CAS 1439901-97-9490.95 g/mol

Open in Covalent MOL file
ONNNNNOOH2NHCl
AlkyneAmideEtherPrimary amine

Properties

Molecular formula
C25H23ClN6O3
Molar mass
490.95 g/mol
Exact mass
490.1520 Da
logP
3.18Crippen estimate
Polar surface area
108.3 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
4
Stereocentres
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Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1439901-97-9
SMILES
CC#CC(=O)N1CC[C@H](C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N.Cl
InChIKey
UQYDCIJFACDXSG-GMUIIQOCSA-N
InChI
InChI=1S/C25H22N6O3.ClH/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19;/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28);1H/t18-;/m1./s1

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Names and synonyms

1 names
  • Tirabrutinib hydrochloride

Work with Ono-4059 (hydrochloride)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tirabrutinib1351636-18-4Free base

Similar compounds

Ibrutinib936563-96-139 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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