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1365802-18-1

1365802-18-1 | Benzamide, 4,4'-[1,4-piperazinediylbis(methylene)]bis[N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-

CAS No: 1365802-18-1 Catalog No: AG00123R MDL No:

Product Description

Catalog Number:
AG00123R
Chemical Name:
Benzamide, 4,4'-[1,4-piperazinediylbis(methylene)]bis[N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-
CAS Number:
1365802-18-1
Molecular Formula:
C52H48N12O2
Molecular Weight:
873.0167
IUPAC Name:
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]benzamide
InChI:
InChI=1S/C52H48N12O2/c1-35-7-17-43(29-47(35)61-51-55-23-19-45(59-51)41-5-3-21-53-31-41)57-49(65)39-13-9-37(10-14-39)33-63-25-27-64(28-26-63)34-38-11-15-40(16-12-38)50(66)58-44-18-8-36(2)48(30-44)62-52-56-24-20-46(60-52)42-6-4-22-54-32-42/h3-24,29-32H,25-28,33-34H2,1-2H3,(H,57,65)(H,58,66)(H,55,59,61)(H,56,60,62)
InChI Key:
DZHKYOWYCVBDPW-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C

Properties

Complexity:
1380  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
872.402g/mol
Formal Charge:
0
Heavy Atom Count:
66  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
873.038g/mol
Monoisotopic Mass:
872.402g/mol
Rotatable Bond Count:
14  
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7  

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