chempirical

cis-

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. Search the SDS library

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

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Names and synonyms

2 names
  • Pralsetinib
  • Blu-667 (pralsetinib)

Reactions

Work with cis-

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

Elsewhere

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