2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

HCID 11269410

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Grundinformationen

CAS: 302964-08-5
Standard-SMILES: Cc1nc(Cl)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
InChIKey: LMXUWARKUIELGT-UHFFFAOYSA-N
Summenformel: C16H13Cl2N5OS
Durchschnittliche Molmasse: 394,3 g/mol
Monoisotopische Masse: 393,0217864

Namen und Bezeichner

Bevorzugter Name: 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
IUPAC: N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
Englischer Name: N-(2-Chloro-6-methylphenyl)-2-[(6-chloro-2-methyl-4-pyrimidinyl)amino]-5-thiazolecarboxamide
Summenformel: C16H13Cl2N5OS
Molmasse: 394.28

Namen und Synonyme

N-(2-Chloro-6-methylphenyl)-2-[(6-chloro-2-methyl-4-pyrimidinyl)amino]-5-thiazolecarboxamideEC 695-686-72-[(6-chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide2-((6-Chloro-2-methylpyrimidin-4-yl)amino)-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamideN-(2-Chloro-6-methylphenyl)-2-((6-chloro-2-methyl-4-pyrimidinyl)amino)-5-thiazolecarboxamideRefChem:449737695-686-7302964-08-52-((6-Chloro-2-methylpyrimidin-4-yl)amino)-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamideDasatinib intermediate-1MFCD110450752-(6-chloro-2-methylpyrimidin-4-ylamino)-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide

Weitere Namen anzeigen

Dasatinib Int N-1CAY106972-((6-ChL)amino)-N-(2-chLdasatinib DichloroDasatinib EP Impurity-DDasatinib Intermediate 1Dasatinib Dichloro Impurity2-(6-Chloro-2-MethylpyriMidin-4-ylaMino)-N-(2-chloro-6-Methyl

N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamideDasatinib Impurity M5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methyl-4-pyrimidinyl)amino]-2-[(6-Chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamideAKOS015888619AS-136822-[(6-Chloro-2-methyl-4-pyrimidyl)amino]-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamideC16H13Cl2N5OS

Datenbank-Bezeichner

CAS: 302964-08-5
PubChem CID: 11269410
DTXSID: DTXSID20460723
ChEMBL: CHEMBL5171348
UNII: QFN5DH4342
EC Number: 695-686-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5
Polarare Oberfläche (TPSA): 108 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 4
Schwere Atome: 25
Formalladung: 0
Komplexität: 474

Physikochemische Eigenschaften

Schmelzpunkt: 333 · 333-335°C
Siedepunkt: 566.95 ° · 566.95° C (Predicted)
Dichte: 1.516 · 1.516±0.06 g/cm3(Predicted)
Brechungsindex: 20 D · n20D 1.72 (Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: DMSO (Slightly)
Aggregatzustand: Solid
pka: 10.92 · 10.92±0.70(Predicted)
Farbe: Pale Yellow
Wasserlöslichkeit: Slightly soluble in water
InChI: InChI=1S/C16H13Cl2N5OS/c1-8-4-3-5-10(17)14(8)23-15(24)11-7-19-16(25-11)22-13-6-12(18)20-9(2)21-13/h3-7H,1-2H3,(H,23,24)(H,19,20,21,22)
InChIKey: LMXUWARKUIELGT-UHFFFAOYSA-N
SMILES: S1C(C(NC2=C(C)C=CC=C2Cl)=O)=CN=C1NC1C=C(Cl)N=C(C)N=1
CAS Datenbank: 302964 · 302964-08-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H360 (50%): May damage fertility or the unborn child [Danger Reproductive toxicity]

P203, P260, P264, P270, P273, P280, P318, P319, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationREACH registered substance: 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (EC: 695-686-7)

Hazard Classes and CategoriesRepr. 1B (50%)

Sicherheitsdaten

hs_code: 2933399990

Chemie und Industrie

Anwendungen · 1 Eintrag

BeschreibungN-(2-Chloro-6-methylphenyl)-2-[(6-chloro-2-methyl-4-pyrimidinyl)amino]-5-thiazolecarboxamide is a pharmaceutical intermediate compound used as a synthetic intermediate for dasatinib. Dasatinib is a targeted anticancer drug used to treat chronic myeloid leukaemia (CML) and Philadelphia chromosome-positive acute lymphoblastic leukaemia (ALL). It is also a receptor and non-receptor Tyk (tyrosine kinase) inhibitor, which plays an important role in certain cancers and fibrotic diseases.