chempirical

Selpercatinib

C29H31N7O3CAS 2152628-33-4525.61 g/mol

Open in Covalent MOL file
ONNNNNNNOHO
AlcoholEtherNitrileTertiary amine

Properties

Molecular formula
C29H31N7O3
Molar mass
525.61 g/mol
Exact mass
525.2488 Da
logP
3.28Crippen estimate
Polar surface area
112.0 Ų
H-bond donors / acceptors
1 / 9
Rotatable bonds
8

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
2152628-33-4
SMILES
CC(C)(COC1=CN2C(=C(C=N2)C#N)C(=C1)C3=CN=C(C=C3)N4CC5CC(C4)N5CC6=CN=C(C=C6)OC)O
InChIKey
XIIOFHFUYBLOLW-UHFFFAOYSA-N
InChI
InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3

Weigh it out

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

Names and synonyms

1 names
  • Loxo-292

Work with Selpercatinib

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

6-Bromo-4-methoxypyrazolo[1,5-A]pyridine-3-carbonitrile1207836-10-931 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook