chempirical

Tirabrutinib

C25H22N6O3CAS 1351636-18-4454.49 g/mol

Open in Covalent MOL file
ONNNNNOOH2N
AlkyneAmideEtherPrimary amine

Properties

Molecular formula
C25H22N6O3
Molar mass
454.49 g/mol
Exact mass
454.1753 Da
logP
2.75Crippen 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
1351636-18-4
SMILES
CC#CC(=O)N1CC[C@H](C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChIKey
SEJLPXCPMNSRAM-GOSISDBHSA-N
InChI
InChI=1S/C25H22N6O3/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)/t18-/m1/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Btk kinase inhibitor

Work with Tirabrutinib

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.

Ono-4059 (hydrochloride)1439901-97-9Salt

Similar compounds

Ibrutinib936563-96-140 % similar 4-[8-Amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinylbenzamide1420477-60-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook