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1315330-11-0 | BenzaMide, N-[4-[(4-ethyl-1-piperazinyl)Methyl]-3-(trifluoroMethyl)phenyl]-4-Methyl-3-[(6-Methyl-7H-pyrrolo[2,3-d]pyriMidin-4-yl)oxy]-
CAS No: 1315330-11-0 Catalog No: AG000ZCD MDL No:MFCD22572824
Product Description
Catalog Number:
AG000ZCD
Chemical Name:
BenzaMide, N-[4-[(4-ethyl-1-piperazinyl)Methyl]-3-(trifluoroMethyl)phenyl]-4-Methyl-3-[(6-Methyl-7H-pyrrolo[2,3-d]pyriMidin-4-yl)oxy]-
CAS Number:
1315330-11-0
Molecular Formula:
C29H31F3N6O2
Molecular Weight:
552.5906
MDL Number:
MFCD22572824
IUPAC Name:
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide
InChI:
InChI=1S/C29H31F3N6O2/c1-4-37-9-11-38(12-10-37)16-21-7-8-22(15-24(21)29(30,31)32)36-27(39)20-6-5-18(2)25(14-20)40-28-23-13-19(3)35-26(23)33-17-34-28/h5-8,13-15,17H,4,9-12,16H2,1-3H3,(H,36,39)(H,33,34,35)
InChI Key:
RWNAOXLCVXJMGM-UHFFFAOYSA-N
SMILES:
CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)Oc1ncnc2c1cc([nH]2)C)C
Properties
Complexity:
841
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
552.246g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
552.602g/mol
Monoisotopic Mass:
552.246g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
86.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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