Preladenant

C₂₅H₂₉N₉O₃CAS 377727-87-2503.57 g/mol

Open in Covalent MOL file

Ether Tertiary amine

Properties

Molecular formula: C₂₅H₂₉N₉O₃
Molar mass: 503.57 g/mol
Exact mass: 503.2393 Da
logP: 1.99Crippen estimate
Polar surface area: 125.7 Å²
H-bond donors / acceptors: 2 / 9
Rotatable bonds: 9

Hazards

Danger

H319 Causes serious eye irritation77.8% of notifiers
H361 Suspected of damaging fertility or the unborn child100% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure100% of notifiers
H410 Very toxic to aquatic life with long lasting effects77.8% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P264+P265, P270, P273, P280, P305+P351+P338, P318, P319, P337+P317, P391, P405, P501

Identifiers

CAS number

377727-87-2

SMILES

COCCOc1ccc(N2CCN(CCn3ncc4c3[nH]c(=N)n3nc(-c5ccco5)nc43)CC2)cc1

InChIKey

DTYWJKSSUANMHD-UHFFFAOYSA-N

InChI

InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)

Weigh it out

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

Names and synonyms

3 names

7H-Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine, 2-(2-furanyl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]-1-piperazinyl]ethyl]-
2-(2-Furanyl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]-1-piperazinyl]ethyl]-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
Sch 420814

Work with Preladenant

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook