chempirical

Barasertib

C26H31FN7O6PCAS 722543-31-9587.55 g/mol

Open in Covalent MOL file
NONONHFHNHNNNOPOOHOH
Aryl halideEtherPhosphateTertiary amine

Properties

Molecular formula
C26H31FN7O6P
Molar mass
587.55 g/mol
Exact mass
587.2057 Da
logP
3.69Crippen estimate
Polar surface area
181.5 Ų
H-bond donors / acceptors
5 / 8
Rotatable bonds
14

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
722543-31-9
SMILES
CCN(CCCOc1ccc2c(N=c3cc(CC(O)=Nc4cccc(F)c4)[nH][nH]3)ncnc2c1)CCOP(=O)(O)O
InChIKey
GBJVVSCPOBPEIT-UHFFFAOYSA-N
InChI
InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)

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Names and synonyms

5 names
  • 1H-Pyrazole-3-acetamide, 5-[[7-[3-[ethyl[2-(phosphonooxy)ethyl]amino]propoxy]-4-quinazolinyl]amino]-N-(3-fluorophenyl)-
  • 5-[[7-[3-[Ethyl[2-(phosphonooxy)ethyl]amino]propoxy]-4-quinazolinyl]amino]-N-(3-fluorophenyl)-1H-pyrazole-3-acetamide
  • AZD 1152
  • AZD1152
  • AZD-1152

Work with Barasertib

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

Defosbarasertib722544-51-642 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook