N-(3-{[5-Iodo-4-({3-[(2-Thienylcarbonyl)Amino]Propyl}Amino)-2-Pyrimidinyl]Amino}Phenyl)-1-Pyrrolidinecarboxamide

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Properties Simple | Detailed

Formula C23H27IN7O2S
IUPAC Name n-[3-[[5-iodo-4-[3-(thiophene-2-carbonylamino)propylamino]pyrimidine-1,3-diium-5-id-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
Molecular Mass 592.476 g·mol−1
Heat of Formation 75.3 ± 16.7 kJ·mol−1
Dipole Moment 4.61 ± 1.08 D
Volume 584.74 Å 3
Surface Area 528.99 Å 2
HOMO Energy -8.29 ± 0.55 eV
LUMO Energy -0.92 ± eV
Point Group Symmetry C1
Synonyms
  • n-[3-[[5-iodo-4-[3-(thiophen-2-ylcarbonylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
  • n-[3-[[5-iodo-4-[3-(thiophene-2-carbonylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
  • n-[3-[[5-iodo-4-[3-[[oxo-(2-thienyl)methyl]amino]propylamino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide
InChIKey VAVXGGRQQJZYBL-UHFFFAOYSA-N
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