(2S)-2-[(2-Fluoro-4-{[(4-Hydroxy-2,7-Dimethylquinazolin-6-Yl)Methyl](Prop-2-Yn-1-Yl)Amino}Benzoyl)Amino]-4-(2H-Tetrazol-5-Yl)Butanoic Acid

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Properties Simple | Detailed

Formula C26H25FN8O4
IUPAC Name (2s)-2-[[4-[(2,7-dimethyl-4-oxo-1h-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-fluoro-benzoyl]amino]-4-(2h-tetrazol-5-yl)butanoic acid
Molecular Mass 532.526 g·mol−1
Heat of Formation -165.4 ± 16.7 kJ·mol−1
Dipole Moment 7.17 ± 1.08 D
Volume 593.64 Å 3
Surface Area 512.17 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy -0.95 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-((4-(((2,7-dimethyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl)(prop-2-ynyl)amino)-2-fluorobenzoyl)amino)-4-(1h-tetrazol-5-yl)butanoic acid
  • (2s)-2-[[2-fluoro-4-[(4-keto-2,7-dimethyl-1h-quinazolin-6-yl)methyl-propargyl-amino]benzoyl]amino]-4-(2h-tetrazol-5-yl)butyric acid
  • (2s)-2-[[4-[(2,7-dimethyl-4-oxo-1h-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-fluoro-benzoyl]amino]-4-(2h-tetrazol-5-yl)butanoic acid
  • (2s)-2-[[4-[(2,7-dimethyl-4-oxo-1h-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-fluoro-phenyl]carbonylamino]-4-(2h-1,2,3,4-tetrazol-5-yl)butanoic acid
  • (2s)-2-[[[4-[(2,7-dimethyl-4-oxo-1h-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorophenyl]-oxomethyl]amino]-4-(2h-tetrazol-5-yl)butanoic acid
  • 1h-tetrazole-5-butanoic acid, alpha-((4-(((1,4-dihydro-2,7-dimethyl-4-oxo-6-quinazolinyl)methyl)-2-propynylamino)-2-fluorobenzoyl)amino)-, (alphas)-
  • 1h-tetrazole-5-butanoic acid, alpha-((4-(((1,4-dihydro-2,7-dimethyl-4-oxo-6-quinazolinyl)methyl)-2-propynylamino)-2-fluorobenzoyl)amino)-, (s)-
  • plevitrexed
  • zd 9331
  • zd9331
CAS Number(s)
  • 172521-94-7
  • 153537-73-6
InChIKey IEJSCSAMMLUINT-NRFANRHFSA-N
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