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2248003-71-4 | AZD3229 Tosylate
CAS No: 2248003-71-4 Catalog No: AG01FHJQ MDL No:
Product Description
Catalog Number:
AG01FHJQ
Chemical Name:
AZD3229 Tosylate
CAS Number:
2248003-71-4
Molecular Formula:
C31H34FN7O6S
Molecular Weight:
651.7084
IUPAC Name:
N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C24H26FN7O3.C7H8O3S/c1-15(2)21-12-32(31-30-21)13-22(33)28-16-4-6-17(7-5-16)29-24-23-19(25)10-18(35-9-8-34-3)11-20(23)26-14-27-24;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,28,33)(H,26,27,29);2-5H,1H3,(H,8,9,10)
InChI Key:
AWHHAHZPRULJMA-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.COCCOc1cc(F)c2c(c1)ncnc2Nc1ccc(cc1)NC(=O)Cn1nnc(c1)C(C)C
Properties
Complexity:
873
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
651.228g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
651.714g/mol
Monoisotopic Mass:
651.228g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
179A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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