Duvelisib

C22H17ClN6OCAS 1201438-56-3416.87 g/mol

Open in Covalent MOL file
NHNNHNNClON
Aryl halideSecondary amine

Properties

Molecular formula
C22H17ClN6O
Molar mass
416.87 g/mol
Exact mass
416.1152 Da
logP
4.48Crippen estimate
Polar surface area
88.5 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

Danger
Health Hazard (GHS08)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number
1201438-56-3
SMILES
C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey
SJVQHLPISAIATJ-ZDUSSCGKSA-N
InChI
InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C22H18ClN6O 417.1225
[M + Na]+
[M + Na]+ Calcd for C22H17ClN6NaO 439.1045
[M − H]−
[M − H]− Calcd for C22H16ClN6O 415.1080
Elemental analysis
Anal. Calcd for C22H17ClN6O: C, 63.39; H, 4.11; N, 20.16.

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Names and synonyms

5 names
  • Ipi 145
  • 1(2H)-Isoquinolinone, 8-chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-
  • 8-Chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-1(2H)-isoquinolinone
  • INK 1197
  • Copiktra

Work with Duvelisib

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

Idelalisib870281-82-651 % similar Eganelisib1693758-51-832 % similar 6-Hydrazinyl-9H-purine5404-86-432 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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