2-{2-[4-({5-Chloro-6-[3-(Trifluoromethyl)Phenoxy]-3-Pyridinyl}Amino)-5H-Pyrrolo[3,2-D]Pyrimidin-5-Yl]Ethoxy}Ethanol

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Properties Simple | Detailed

Formula C22H19ClF3N5O3
IUPAC Name 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridyl]amino]-6h-pyrrolo[3,2-d]pyrimidin-5-ium-6-ylium-5-yl]ethoxy]ethanol
Molecular Mass 493.866 g·mol−1
Heat of Formation -701.4 ± 16.7 kJ·mol−1
Dipole Moment 9.55 ± 1.08 D
Volume 525.51 Å 3
Surface Area 447.9 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy -0.87 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridyl]amino]-5-pyrrolo[2,3-e]pyrimidinyl]ethoxy]ethanol
  • 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridyl]amino]pyrrolo[2,3-e]pyrimidin-5-yl]ethoxy]ethanol
  • 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]amino]pyrrolo[2,3-e]pyrimidin-5-yl]ethoxy]ethanol
InChIKey XPUIECRALWERTL-UHFFFAOYSA-N
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