4-(2-Amino-4-methyl-5-thiazolyl)-N-(3-nitrophenyl)-2-pyrimidinamine

HCID 447961

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 507487-89-0
標準SMILES: Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-N
分子式: C14H12N6O2S
平均分子量: 328.35 g/mol
単同位体質量: 328.07424462

名称と識別子

優先名称: 4-(2-Amino-4-methyl-5-thiazolyl)-N-(3-nitrophenyl)-2-pyrimidinamine
IUPAC: 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
英語名: Cdk2/9 Inhibitor
分子式: C14H12N6O2S
分子量: 328.35

名称と別名

[4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE2L9NBR9W3T2-Pyrimidinamine, 4-(2-amino-4-methyl-5-thiazolyl)-N-(3-nitrophenyl)-4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine4-(2-Amino-4-methyl-5-thiazolyl)-N-(3-nitrophenyl)-2-pyrimidinamine(4-(2-Amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl)-(3-nitro-phenyl)-amine4-Methyl-5-(2-((3-nitrophenyl)amino)pyrimidin-4-yl)-1,3-thiazol-2-amine4-methyl-5-{2-[(3-nitrophenyl)amino]pyrimidin-4-yl}-1,3-thiazol-2-amineRefChem:512144Cdk2/9 Inhibitor507487-89-0CK7

名称をさらに表示

CK7, 10 mM in DMSO4-Methyl-5-(2-((3-nitrophenyl)amino)-pyrimidin-4-yl)-thiazol-2-ylamineInhibitor,Nek1,CDK,CK-7,Cdk9,CK 7,kidney development,CK7,inhibit,Cyclin dependent kinase,Cdk2

4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amineUNII-2L9NBR9W3TCHEMBL2984454-Methyl-5-(2-((3-nitrophenyl)amino)pyrimidin-4-yl)thiazol-2-amine1pxo2wevCDK2/9InhibitorCDK Inhibitor, 1

データベース識別子

CAS: 507487-89-0
PubChem CID: 447961
DTXSID: DTXSID30332265
ChEMBL: CHEMBL298445
UNII: 2L9NBR9W3T
Nikkaji: J2.869.746E

物性

構造計算による物性

XLogP: 2.7
極性表面積: 151 Å²
水素結合供与体数: 2
水素結合受容体数: 8
回転可能結合数: 3
重原子数: 23
形式電荷: 0
複雑度: 423

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

沸点: 590.5 · 590.5±60.0 °C(Predicted)
比重(密度): 1.49 · 1.490±0.06 g/cm3(Predicted)
貯蔵温度: 4 °C, · 4°C, protect from light
溶解性: 12.5 mg/mL · DMSO : 12.5 mg/mL (38.07 mM; ultrasonic and warming and heat to 60°C)
酸解離定数(Pka): 2.99 · 2.99±0.10(Predicted)
外見: Solid
色: Light yellow to yellow
InChI: 1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-N

安全と法規制

安全データ

wgk: WGK 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用CDK2/9 Inhibitor has been characterized in complex with a variety of inhibitors, but the majority of structures solved are in the inactive form. Research suggests that monomeric CDK2 conformation can be selectively inhibited.