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77918-04-8 | 2,3-Piperazinedione,1-[[4-[(5-amino-6-chloro-2-pyridinyl)amino]phenyl]methyl]-4-(phenylmethyl)-
CAS No: 77918-04-8 Catalog No: AG0056IY MDL No:
Product Description
Catalog Number:
AG0056IY
Chemical Name:
2,3-Piperazinedione,1-[[4-[(5-amino-6-chloro-2-pyridinyl)amino]phenyl]methyl]-4-(phenylmethyl)-
CAS Number:
77918-04-8
Molecular Formula:
C23H22ClN5O2
Molecular Weight:
435.9061
IUPAC Name:
1-[[4-[(5-amino-6-chloropyridin-2-yl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione
InChI:
InChI=1S/C23H22ClN5O2/c24-21-19(25)10-11-20(27-21)26-18-8-6-17(7-9-18)15-29-13-12-28(22(30)23(29)31)14-16-4-2-1-3-5-16/h1-11H,12-15,25H2,(H,26,27)
InChI Key:
KHWTZMSGVSLLEV-UHFFFAOYSA-N
SMILES:
O=C1N(CCN(C1=O)Cc1ccc(cc1)Nc1ccc(c(n1)Cl)N)Cc1ccccc1
Properties
Complexity:
621
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
435.146g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
435.912g/mol
Monoisotopic Mass:
435.146g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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