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827022-33-3 | Palbociclib isethionate
CAS No: 827022-33-3 Catalog No: AG00390W MDL No:MFCD22666589
Product Description
Catalog Number:
AG00390W
Chemical Name:
Palbociclib isethionate
CAS Number:
827022-33-3
Molecular Formula:
C26H35N7O6S
Molecular Weight:
573.6644
MDL Number:
MFCD22666589
IUPAC Name:
6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-hydroxyethanesulfonic acid
InChI:
InChI=1S/C24H29N7O2.C2H6O4S/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32;3-1-2-7(4,5)6/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);3H,1-2H2,(H,4,5,6)
InChI Key:
LYYVFHRFIJKPOV-UHFFFAOYSA-N
SMILES:
CC(=O)c1c(C)c2cnc(nc2n(c1=O)C1CCCC1)Nc1ccc(cn1)N1CCNCC1.OCCS(=O)(=O)O
UNII:
W1NYL2IRDR
Properties
Complexity:
892
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
573.237g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
573.669g/mol
Monoisotopic Mass:
573.237g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
186A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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