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1245652-85-0 | 1-Piperazinecarboxylic acid, 4-[6-[[5-[2-(7-chloro-1H-indol-4-yl)ethenyl]-2-thiazolyl]aMino]-2-Methyl-4-pyriMidinyl]-, 1,1-diMethylethyl ester
CAS No: 1245652-85-0 Catalog No: AG000MDU MDL No:
Product Description
Catalog Number:
AG000MDU
Chemical Name:
1-Piperazinecarboxylic acid, 4-[6-[[5-[2-(7-chloro-1H-indol-4-yl)ethenyl]-2-thiazolyl]aMino]-2-Methyl-4-pyriMidinyl]-, 1,1-diMethylethyl ester
CAS Number:
1245652-85-0
Molecular Formula:
C27H30ClN7O2S
Molecular Weight:
552.0908
IUPAC Name:
tert-butyl 4-[6-[[5-[(E)-2-(7-chloro-1H-indol-4-yl)ethenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
InChI:
InChI=1S/C27H30ClN7O2S/c1-17-31-22(15-23(32-17)34-11-13-35(14-12-34)26(36)37-27(2,3)4)33-25-30-16-19(38-25)7-5-18-6-8-21(28)24-20(18)9-10-29-24/h5-10,15-16,29H,11-14H2,1-4H3,(H,30,31,32,33)/b7-5+
InChI Key:
HGCCVHXLYAAMQY-FNORWQNLSA-N
SMILES:
O=C(N1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C=Cc1ccc(c2c1cc[nH]2)Cl)OC(C)(C)C
Properties
Complexity:
837
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
551.187g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
552.094g/mol
Monoisotopic Mass:
551.187g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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