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1557268-88-8 | 2-Propenamide, N-[3-[[2-[[3-fluoro-4-(4-methyl-1-piperazinyl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-, (2Z)-2-butenedioate (1:1)
CAS No: 1557268-88-8 Catalog No: AG001O57 MDL No:MFCD30345532
Product Description
Catalog Number:
AG001O57
Chemical Name:
2-Propenamide, N-[3-[[2-[[3-fluoro-4-(4-methyl-1-piperazinyl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-, (2Z)-2-butenedioate (1:1)
CAS Number:
1557268-88-8
Molecular Formula:
C30H30FN7O6
Molecular Weight:
603.6009
MDL Number:
MFCD30345532
IUPAC Name:
(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
InChI:
InChI=1S/C26H26FN7O2.C4H4O4/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34;5-3(6)1-2-4(7)8/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChI Key:
VRHPZWLHPIENFW-BTJKTKAUSA-N
SMILES:
OC(=O)/C=C\C(=O)O.C=CC(=O)Nc1cccc(c1)Oc1nc(Nc2ccc(c(c2)F)N2CCN(CC2)C)nc2c1cc[nH]2
UNII:
0447KM2XTD
Properties
Complexity:
871
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
603.224g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
603.611g/mol
Monoisotopic Mass:
603.224g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
173A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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