chempirical

4-[8-Amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinylbenzamide

C26H23N7O2CAS 1420477-60-6465.52 g/mol

Open in Covalent MOL file
ONNONHNH2NNN
AlkyneAmidePrimary amine

Properties

Molecular formula
C26H23N7O2
Molar mass
465.52 g/mol
Exact mass
465.1913 Da
logP
3.31Crippen estimate
Polar surface area
118.5 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
4
Stereocentres
Sin 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
1420477-60-6
SMILES
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey
WDENQIQQYWYTPO-IBGZPJMESA-N
InChI
InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1

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Names and synonyms

5 names
  • Benzamide, 4-[8-amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinyl-
  • Acalabrutinib
  • ACP 196
  • (S)-4-[8-Amino-3-[1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide
  • Calquence

Work with 4-[8-Amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinylbenzamide

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

Similar compounds

4-(Pyridin-2-yl)aminocarbonylphenylboronic acid850568-25-133 % similar N-2-Pyridinyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide1383385-64-532 % similar Tirabrutinib1351636-18-431 % similar

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

Elsewhere

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