3-[5-Chloro-6-Ethyl-2-(5-Pyrimidinylsulfanyl)-7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl]-3-Azabicyclo[3.1.0]Hexan-6-Amine

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Properties Simple | Detailed

Formula C17H18ClN7S
IUPAC Name (1s,5r)-3-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-pyrrolo[2,3-d]pyrimidin-7-ium-6-ylium-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
Molecular Mass 387.890 g·mol−1
Heat of Formation 468.3 ± 16.7 kJ·mol−1
Dipole Moment 3.03 ± 1.08 D
Volume 426.18 Å 3
Surface Area 372.07 Å 2
HOMO Energy -8.47 ± 0.55 eV
LUMO Energy 1.06 ± eV
Point Group Symmetry C1
InChIKey OOKWYXHTSPTWDS-MSRIBSCDSA-N
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Elements H C N S Cl