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5-Thiazolecarboxamide,N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-(CAS No. 302962-49-8)

5-Thiazolecarboxamide,N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]- C22H26ClN7O2S (cas 302962-49-8) Molecular Structure

302962-49-8 Structure

Identification and Related Records

【Name】
5-Thiazolecarboxamide,N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-
【Iupac name】
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-
methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
【CAS Registry number】
302962-49-8
【Synonyms】
BMS 354825
BMS 35482513
Sprycel
Spyrcel
N-(2-Chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
【Molecular Formula】
C22H26ClN7O2S (Products with the same molecular formula)
【Molecular Weight】
488.01
【Inchi】
InChI=1/C22H26ClN7O2S.H2O/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);1H2
【Canonical SMILES】
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C
【MOL File】
302962-49-8.mol

Chemical and Physical Properties

【Appearance】
pale-yellow solid
【Density】
1.408g/cm3
【Melting Point】
275-286°C
【Boiling Point】
°Cat760mmHg
【Flash Point】
°C
【Computed Properties】
Molecular Weight:488.00554 [g/mol]
Molecular Formula:C22H26ClN7O2S
XLogP3-AA:3.6
H-Bond Donor:3
H-Bond Acceptor:4
Rotatable Bond Count:7
Tautomer Count:11
Exact Mass:487.155722
MonoIsotopic Mass:487.155722
Topological Polar Surface Area:135
Heavy Atom Count:33
Formal Charge:0
Complexity:642
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:3
Feature 3D Cation Count:4
Feature 3D Ring Count:4
Effective Rotor Count:9.2
Conformer Sampling RMSD:1
CID Conformer Count:226

Use and Manufacturing

【Usage】

 5-Thiazolecarboxamide,N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]- (CAS NO.302962-49-8) is used as a new, oral, small-molecule Tyrosine Kinase Inhibitor (TKI) for the treatment of CML and antineoplastic.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Agents that inhibit PROTEIN KINASES.

Supplier Location

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Telephone:86-571-87396430

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