Pralsetinib

C27H32FN9O2CAS 2097132-94-8533.61 g/mol

Open in Covalent MOL file
NHNHNNNOHNNNNFO
AmideAryl halideEtherSecondary amine

Properties

Molecular formula
C27H32FN9O2
Molar mass
533.61 g/mol
Exact mass
533.2663 Da
logP
4.20Crippen estimate
Polar surface area
135.5 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
8
Stereocentres
Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
2097132-94-8
SMILES
CC1=CC(=NN1)NC2=NC(=NC(=C2)C)C3CCC(CC3)(C(=O)N[C@@H](C)C4=CN=C(C=C4)N5C=C(C=N5)F)OC
InChIKey
GBLBJPZSROAGMF-SIYOEGHHSA-N
InChI
InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1
Characterization data

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

[M + H]+
[M + H]+ Calcd for C27H33FN9O2 534.2736
[M + Na]+
[M + Na]+ Calcd for C27H32FN9NaO2 556.2555
[M − H]−
[M − H]− Calcd for C27H31FN9O2 532.2590
Elemental analysis
Anal. Calcd for C27H32FN9O2: C, 60.77; H, 6.04; N, 23.62.

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Names and synonyms

2 names
  • Blu-667 (pralsetinib)
  • cis-

Reactions

Work with Pralsetinib

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

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Elsewhere

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