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

Alkyne Amide Primary 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 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Warning

H373 May causes damage to organs through prolonged or repeated exposure66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P319, P501

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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