Selpercatinib

C₂₉H₃₁N₇O₃CAS 2152628-33-4525.61 g/mol

Open in Covalent MOL file

Alcohol Ether Nitrile Tertiary 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 Å²
H-bond donors / acceptors: 1 / 9
Rotatable bonds: 8

Hazards

Danger

H341 Suspected of causing genetic defects50% of notifiers
H360 May damage fertility or the unborn child75% of notifiers
H360FD May damage fertility; May damage the unborn child50% of notifiers
H371 May cause damage to organs50% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers
H400 Very toxic to aquatic life25% of notifiers
H410 Very toxic to aquatic life with long lasting effects25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P273, P280, P308+P316, P318, P319, P391, P405, P501

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