chempirical

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
Rin SMILES atom order

Hazards

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

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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