Eganelisib

C30H24N8O2CAS 1693758-51-8528.58 g/mol

Open in Covalent MOL file
NNONNHONNNNH2
AlkyneAmidePrimary amine

Properties

Molecular formula
C30H24N8O2
Molar mass
528.58 g/mol
Exact mass
528.2022 Da
logP
3.24Crippen estimate
Polar surface area
125.1 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
1693758-51-8
SMILES
C[C@@H](C1=CC2=C(C(=CC=C2)C#CC3=CN(N=C3)C)C(=O)N1C4=CC=CC=C4)NC(=O)C5=C6N=CC=CN6N=C5N
InChIKey
XUMALORDVCFWKV-IBGZPJMESA-N
InChI
InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1
Characterization data

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

[M + H]+
[M + H]+ Calcd for C30H25N8O2 529.2095
[M + Na]+
[M + Na]+ Calcd for C30H24N8NaO2 551.1914
[M − H]−
[M − H]− Calcd for C30H23N8O2 527.1949
Elemental analysis
Anal. Calcd for C30H24N8O2: C, 68.17; H, 4.58; N, 21.20.

Weigh it out

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

Names and synonyms

1 name
  • Ipi-549

Work with Eganelisib

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

Duvelisib1201438-56-332 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook