Ibrutinib

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Properties Simple | Detailed

Formula C25H24N6O2
IUPAC Name 1-[(3r)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine-5,7-diium-3a-id-1-yl]-1-piperidyl]prop-2-en-1-one
Molecular Mass 440.497 g·mol−1
Heat of Formation 245.5 ± 16.7 kJ·mol−1
Dipole Moment 6.99 ± 1.08 D
Volume 522.0 Å 3
Surface Area 447.37 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy 2.36 ± eV
Point Group Symmetry C1
InChIKey XYFPWWZEPKGCCK-GOSISDBHSA-N
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