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1159977-13-5 molecular structure
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tert-butyl 4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate

ChemBase ID: 162564
Molecular Formular: C25H30ClN7O3S
Molecular Mass: 544.0688
Monoisotopic Mass: 543.18193654
SMILES and InChIs

SMILES:
c1ccc(c(c1C)NC(=O)c1cnc(s1)Nc1cc(nc(n1)C)N1CCN(CC1)C(=O)OC(C)(C)C)Cl
Canonical SMILES:
Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C25H30ClN7O3S/c1-15-7-6-8-17(26)21(15)31-22(34)18-14-27-23(37-18)30-19-13-20(29-16(2)28-19)32-9-11-33(12-10-32)24(35)36-25(3,4)5/h6-8,13-14H,9-12H2,1-5H3,(H,31,34)(H,27,28,29,30)
InChIKey:
CJIZAWDYZXXVSM-UHFFFAOYSA-N

Cite this record

CBID:162564 http://www.chembase.cn/molecule-162564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
Synonyms
N-(2-Chloro-6-methylphenyl)-2-[[2-methyl-6-(1-(4-boc-piperazinyl))-4-pyrimidinyl]amino]-5-thiazolecarboxamide
4-[6-[[5-[[(2-Chloro-6-methylphenyl)amino]carbonyl]-2-thiazolyl]amino]-2-methyl-4-pyrimidinyl]-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester
N-Boc-N-deshydroxyethyl Dasatinib
CAS Number
1159977-13-5
PubChem SID
162256699
PubChem CID
46780858

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B646305 external link Add to cart
PubChem 46780858 external link
Data Source Data ID Price
TRC
B646305 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780858 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.476032  H Acceptors
H Donor LogD (pH = 5.5) 4.4148507 
LogD (pH = 7.4) 5.439095  Log P 5.541572 
Molar Refractivity 146.4843 cm3 Polarizability 54.06666 Å3
Polar Surface Area 112.58 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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