CAS 1032754-93-0 Apitolisib (HCID 25254071)

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Basic information

CAS: 1032754-93-0
Standard SMILES: Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: YOVVNQKCSKSHKT-HNNXBMFYSA-N
Molecular formula: C23H30N8O3S
Average molar mass: 498.6 g/mol
Monoisotopic mass: 498.21615782

Overview

Apitolisib has been used in trials studying the treatment of Solid Cancers, Breast Cancer, Prostate Cancer, Renal Cell Carcinoma, and Endometrial Carcinoma, among others.

Names & identifiers

Preferred name: Apitolisib
IUPAC: (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
English name: (S)-1-[4-[[2-(2-Aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
Molecular formula: C23H30N8O3S
Molecular weight: 498.6

Names & synonyms

Apitolisib1032754-93-0GDC-0980RG7422GNE 390RG 74221C854K1MIJGne-390RG-7422GDC-0980.1(2s)-1-(4-{[2-(2-Aminopyrimidin-5-Yl)-7-Methyl-4-(Morpholin-4-Yl)thieno[3,2-D]pyrimidin-6-Yl]methyl}piperazin-1-Yl)-2-Hydroxypropan-1-One(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one

Show more names

CS-4GDC-0981GDC-0980 (RG7422)RG7422 (Apitolisib)Apitolisib(GDC-0980)GDC-0980 (Apitolisib)

DTXSID50145738G-038390G-038390.1apitolisibum(2S)-1-(4-((2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno(3,2-d)pyrimidin-6-yl)methyl)piperazin-1-yl)-2-hydroxypropan-1-one(2S)-1-(4-((2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno(3,2-d)pyrimidin-6-yl)methyl)piperazin-1-yl)-2-hydroxypropan-1-oneRefChem:1077141DTXCID1068229

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 162 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 11
Rotatable bonds: 5
Heavy atoms: 35
Formal charge: 0
Complexity: 715

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

LogP1.9

Physicochemical properties

Melting point: 202 °C · >202°C (dec.)
Density: 1.399 · 1.399
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 13.9 · 13.90±0.20(Predicted)
color: White to Light Yellow
FDA UNII: 1 C854K1MIJ · 1C854K1MIJ
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P362+P364-P332+P313-P337+P313-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P362+P364-P332+P313-P337+P313-P403+P233-P405-P501