CAS 507487-89-0 4-(2-Amino-4-methyl-5-thiazolyl)-N-(3-nitrophenyl)-2-pyrimidinamine (HCID 447961)

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Basic information

CAS: 507487-89-0
Standard SMILES: Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-N
Molecular formula: C14H12N6O2S
Average molar mass: 328.35 g/mol
Monoisotopic mass: 328.07424462

Names & identifiers

Preferred name: 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
English name: Cdk2/9 Inhibitor
Molecular formula: C14H12N6O2S
Molecular weight: 328.35

Names & synonyms

[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

Show more names

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

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 151 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 3
Heavy atoms: 23
Formal charge: 0
Complexity: 423

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Boiling point: 590.5 · 590.5±60.0 °C(Predicted)
Density: 1.49 · 1.490±0.06 g/cm3(Predicted)
storage temp.: 4 °C, · 4°C, protect from light
solubility: 12.5 mg/mL · DMSO : 12.5 mg/mL (38.07 mM; ultrasonic and warming and heat to 60°C)
pka: 2.99 · 2.99±0.10(Predicted)
form: Solid
color: 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
FDA UNII: 2 L9NBR9W3T · 2L9NBR9W3T
UNSPSC Code: 12352200 · 12352200
WGK Germany: 3 · WGK 3

Safety & regulation

Safety data

wgk: WGK 3
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications

UsesCDK2/9 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.