CAS 1032754-93-0 Apitolisib (HCID 25254071)

기본 정보

CAS: 1032754-93-0
표준 SMILES: Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: YOVVNQKCSKSHKT-HNNXBMFYSA-N
분자식: C23H30N8O3S
평균 분자량: 498.6 g/mol
단동위원소 질량: 498.21615782

개요

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

이름 및 식별자

우선 이름: 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
영어명: (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
분자식: C23H30N8O3S
분자량: 498.6

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 162 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 11
회전 가능 결합 수: 5
무거운 원자 수: 35
형식 전하: 0
복잡도: 715

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

LogP1.9

물리화학적 성질

녹는점: 202 °C · >202°C (dec.)
밀도: 1.399 · 1.399
저장 조건: -20 °C · -20°C Freezer
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 13.9 · 13.90±0.20(Predicted)
색상: 흰색에서 밝은 노란색

안전 및 규제

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315

화학 및 산업

응용 분야

용도GDC-0980 is used in the synthesis of PI3K inhibitors to treat carcinomas. Potent PI3K/mTOR dual Inhibitor.

상·하류 제품 정보

상류 원료

5-(7-Methyl-4-Morpholino-6-(piperazin-1-ylMethyl)thieno[3,2-d]pyriMidin-2-yl)pyriMidin-2-aMine 1-Piperazinecarboxylic acid, 4-[[2-(2-aMino-5-pyriMidinyl)-7-Methyl-4-(4-Morpholinyl)thieno[3,2-d]pyriMidin-6-yl]Methyl]-, 1,1-diMethylethyl ester (S)-1-(4-((2-chloro-7-methyl-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)piperazin-1-yl)-2-hydroxypropan-1-one 1-Piperazinecarboxylic acid, 4-[[2-chloro-7-Methyl-4-(4-Morpholinyl)thieno[3,2-d]pyriMidin-6-yl]Methyl]-, 1,1-diMethylethyl ester 2-아미노-피리미딘-5-보론산 2-Aminopyrimidine-5-boronic Acid Pinacol Ester Thieno[3,2-d]pyriMidine, 2-chloro-7-Methyl-4-(4-Morpholinyl)-4-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)pyriMidin-2-aMine

화합물 노트

불러오는 중…

Apitolisib