chempirical

Idelalisib

C22H18FN7OCAS 870281-82-6415.43 g/mol

Open in Covalent MOL file
NHNNHNNNFON
Aryl halideSecondary amine

Properties

Molecular formula
C22H18FN7O
Molar mass
415.43 g/mol
Exact mass
415.1557 Da
logP
3.75Crippen estimate
Polar surface area
101.4 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
870281-82-6
SMILES
CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey
IFSDAJWBUCMOAH-HNNXBMFYSA-N
InChI
InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • (S)-2-(1-((9H-Purin-6-yl)amino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
  • 4(3H)-Quinazolinone, 5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]-
  • 4(3H)-Quinazolinone, 5-fluoro-3-phenyl-2-[(1S)-1-(1H-purin-6-ylamino)propyl]-
  • 5-Fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]-4(3H)-quinazolinone
  • CAL 101
  • GS 1101
  • Zydelig
  • N6-[(S)-1-(5-Fluoro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)propyl]adenine
  • Delalisib

Work with Idelalisib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-[(1S)-1-Aminopropyl]-5-fluoro-3-phenyl-4(3H)-quinazolinone870281-86-061 % similar Ipi 1451201438-56-351 % similar 6-Hydrazinyl-9H-purine5404-86-430 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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