Buparlisib

HCID 16654980

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 944396-07-0
Standard-SMILES: Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Summenformel: C18H21F3N6O2
Durchschnittliche Molmasse: 410,4 g/mol
Monoisotopische Masse: 410,16780857

Überblick

BKM120 is an aminopyridine that is 4-(trifluoromethyl)pyridin-2-amine substituted at position 5 by a 2,6-di(morpholin-4-yl)pyrimidin-4-y group. A selective PI3K inhibitor with anti-tumour properties. It has a role as an antineoplastic agent and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an organofluorine compound, an aminopyridine, an aminopyrimidine and a member of morpholines.

Namen und Bezeichner

Bevorzugter Name: Buparlisib
IUPAC: 5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
Englischer Name: BKM120 (NVP-BKM120, Buparlisib)
Summenformel: C18H21F3N6O2
Molmasse: 410.39

Namen und Synonyme

Buparlisib944396-07-0NVP-BKM120BKM-120NVP-BKM-120BKM 120BKM-120NXBKM120-NX0ZM2Z182GDDTXSID50241486buparlisibumRefChem:570492

Weitere Namen anzeigen

isibCS-227100821BuparLAN-2025BKM120BASEBKM120, >=98%

PI3K Inhibitor BKM120DTXCID50163977AN2025BKM1205-(2,6-dimorpholinopyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine1202777-78-3Buparlisib (BKM120)NVP-BKM 120

Datenbank-Bezeichner

CAS: 944396-07-0
PubChem CID: 16654980
DTXSID: DTXSID50241486
ChEMBL: CHEMBL2017974
ChEBI: CHEBI:71954
UNII: 0ZM2Z182GD
EC Number: 805-442-5
Nikkaji: J3.281.564B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 89,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 11
Frei drehbare Bindungen: 3
Schwere Atome: 29
Formalladung: 0
Komplexität: 530

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Physikochemische Eigenschaften

Schmelzpunkt: 143 · 143-147°C
Siedepunkt: 645.7 · 645.7±65.0 °C(Predicted)
Dichte: 1.382 · 1.382
storage temp.: -20 °C · -20°C
Löslichkeit: Soluble in DMSO (15 mg/ml)
Aggregatzustand: White powder.
pka: 5.94 · 5.94±0.50(Predicted)
Farbe: White
Stabilität: 1 year · Stable for 1 year as supplied. Solutions in DMSO may be stored at -20°C for up to 3 months.

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.