Ibrutinib

Compound Structure

CAS Number: 936563-96-1

Molecular Mass: 440.5 g/mol

Formula: C25H24N6O2

Smiles: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1-Butanol 278.15 - 6.205 [193]
1-Butanol 283.15 - 7.915 [193]
1-Butanol 288.15 - 9.96 [193]
1-Butanol 293.15 - 12.6 [193]
1-Butanol 298.15 - 15.89 [193]
1-Butanol 303.15 - 20.25 [193]
1-Butanol 308.15 - 25.76 [193]
1-Butanol 313.15 - 32.97 [193]
1-Butanol 318.15 - 42.4 [193]
1-Butanol 323.15 - 54.44 [193]
Acetone 278.15 - 22.27 [193]
Acetone 283.15 - 25.49 [193]
Acetone 288.15 - 29.59 [193]
Acetone 293.15 - 34.55 [193]
Acetone 298.15 - 40.36 [193]
Acetone 303.15 - 47.3 [193]
Acetone 308.15 - 54.54 [193]
Acetone 313.15 - 63.79 [193]
Acetone 318.15 - 72.86 [193]
Acetone 323.15 - 83.53 [193]
Acetonitrile 278.15 - 5.767 [193]
Acetonitrile 283.15 - 6.981 [193]
Acetonitrile 288.15 - 8.143 [193]
Acetonitrile 293.15 - 10.25 [193]
Acetonitrile 298.15 - 11.97 [193]
Acetonitrile 303.15 - 14.44 [193]
Acetonitrile 308.15 - 17.31 [193]
Acetonitrile 313.15 - 20.93 [193]
Acetonitrile 318.15 - 25.5 [193]
Acetonitrile 323.15 - 29.61 [193]
Diethylene Glycol Monoethyl Ether 298.15 - 88.55 [194]
Diethylene Glycol Monoethyl Ether 303.15 - 95.28 [194]
Diethylene Glycol Monoethyl Ether 308.15 - 105.0 [194]
Diethylene Glycol Monoethyl Ether 313.15 - 112.4 [194]
Diethylene Glycol Monoethyl Ether 323.15 - 128.7 [194]
Ethanol 298.15 - 23.5 [192]
Ethanol 303.15 - 26.68 [192]
Ethanol 308.15 - 29.51 [192]
Ethanol 313.15 - 33.15 [192]
Ethanol 323.15 - 40.43 [192]
Ethyl acetate 278.15 - 14.37 [193]
Ethyl acetate 283.15 - 16.34 [193]
Ethyl acetate 288.15 - 18.34 [193]
Ethyl acetate 293.15 - 21.5 [193]
Ethyl acetate 298.15 - 24.64 [193]
Ethyl acetate 303.15 - 27.61 [193]
Ethyl acetate 308.15 - 32.07 [193]
Ethyl acetate 313.15 - 36.66 [193]
Ethyl acetate 318.15 - 41.8 [193]
Ethyl acetate 323.15 - 46.86 [193]
Isopropanol 278.15 - 2.395 [193]
Isopropanol 283.15 - 3.187 [193]
Isopropanol 288.15 - 4.254 [193]
Isopropanol 293.15 - 5.459 [193]
Isopropanol 298.15 - 7.039 [193]
Isopropanol 303.15 - 9.412 [193]
Isopropanol 308.15 - 12.34 [193]
Isopropanol 313.15 - 15.7 [193]
Isopropanol 318.15 - 20.39 [193]
Isopropanol 323.15 - 25.46 [193]
Methyl ethyl ketone 278.15 - 27.67 [193]
Methyl ethyl ketone 283.15 - 31.49 [193]
Methyl ethyl ketone 288.15 - 36.19 [193]
Methyl ethyl ketone 293.15 - 42.4 [193]
Methyl ethyl ketone 298.15 - 48.74 [193]
Methyl ethyl ketone 303.15 - 55.77 [193]
Methyl ethyl ketone 308.15 - 64.75 [193]
Methyl ethyl ketone 313.15 - 75.5 [193]
Methyl ethyl ketone 318.15 - 87.43 [193]
Methyl ethyl ketone 323.15 - 101.7 [193]
Water 298.15 - 0.0035 [194]
Water 298.15 - 0.0035 [192]
Water 303.15 - 0.00538 [194]
Water 303.15 - 0.0054 [192]
Water 308.15 - 0.0076 [194]
Water 308.15 - 0.0076 [192]
Water 313.15 - 0.01002 [194]
Water 313.15 - 0.01041 [192]
Water 323.15 - 0.0186 [194]
Water 323.15 - 0.0188 [192]
tert-Butyl methyl ether 278.15 - 0.8492 [193]
tert-Butyl methyl ether 283.15 - 0.9159 [193]
tert-Butyl methyl ether 288.15 - 1.034 [193]
tert-Butyl methyl ether 293.15 - 1.13 [193]
tert-Butyl methyl ether 298.15 - 1.217 [193]
tert-Butyl methyl ether 303.15 - 1.351 [193]
tert-Butyl methyl ether 308.15 - 1.464 [193]
tert-Butyl methyl ether 313.15 - 1.631 [193]
tert-Butyl methyl ether 318.15 - 1.776 [193]
tert-Butyl methyl ether 323.15 - 1.988 [193]

Molecule 3D descriptors

Descriptor Value
PMI1 2853.2859
PMI2 7592.7117
PMI3 9217.5576
NPR1 0.3095
NPR2 0.8237
RadiusOfGyration 4.7243
InertialShapeFactor 0.0003
Eccentricity 0.9509
Asphericity 0.3394
SpherocityIndex 0.2610
PBF 1.1538