CAS 377727-87-2|4-(furan-2-yl)-10-(2-{4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl}ethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0<sup>2</sup>,<sup>6</sup>]dodeca-1(9),2,4,7,11-pentaen-7-amine|Preladena...

General Information

Structure

Molecular Formula

C₂₅H₂₉N₉O₃

Molecular Mass

503.55626

Exact Mass

503.23933583

Charge

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)

InChIKey

DTYWJKSSUANMHD-UHFFFAOYSA-N

Canonic Smiles

COCCOc1ccc(cc1)N1CCN(CC1)CCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1

Isomeric Smiles

COCCOc1ccc(cc1)N1CCN(CC1)CCn1c2nc(N)n3c(c2cn1)nc(n3)c1occc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.29470438

LogD (pH = 7.4)

2.062035

Log P

2.7212553

Molar Refractivity

172.1815

Polarizability

52.877335

Polar Surface Area

125.0

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

4-(furan-2-yl)-10-(2-{4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl}ethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0²,⁶]dodeca-1(9),2,4,7,11-pentaen-7-amine

Synonyms

Preladenant2-(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-amineSch 420814

IUPAC Traditional name

preladenant

Names and Identifiers

Registration numbers

Unique Ingredient Identifier

950O97NUPO

Wikipedia Title

Preladenant

CAS Number

377727-87-2