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

HCID 447961CAS 507487-89-0

기본 정보

표준 SMILES: Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-N
분자식: C14H12N6O2S
평균 분자량: 328.35 g/mol
단동위원소 질량: 328.07424462

이름 및 식별자

우선 이름: 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
영어명: Cdk2/9 Inhibitor
분자식: C14H12N6O2S
분자량: 328.35

이름 및 동의어

[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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 151 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 8
회전 가능 결합 수: 3
무거운 원자 수: 23
형식 전하: 0
복잡도: 423

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

끓는 점: 590.5 · 590.5±60.0 °C(Predicted)
밀도: 1.49 · 1.490±0.06 g/cm3(Predicted)
저장 조건: 4 °C, · 4°C, protect from light
용해도: 12.5 mg/mL · DMSO : 12.5 mg/mL (38.07 mM; ultrasonic and warming and heat to 60°C)
산도 계수 (pKa): 2.99 · 2.99±0.10(Predicted)
물리적 상태: Solid
색상: 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

안전 및 규제

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도CDK2/9 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.