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1234480-46-6 | 6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CAS No: 1234480-46-6 Catalog No: AG000KKY MDL No:
Product Description
Catalog Number:
AG000KKY
Chemical Name:
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CAS Number:
1234480-46-6
Molecular Formula:
C24H27N7O2
Molecular Weight:
445.5169
IUPAC Name:
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
InChI:
InChI=1S/C24H27N7O2/c1-29-10-12-31(13-11-29)16-8-9-18(21(14-16)33-3)27-24-25-15-19-22(28-24)30(2)20-7-5-4-6-17(20)23(32)26-19/h4-9,14-15H,10-13H2,1-3H3,(H,26,32)(H,25,27,28)
InChI Key:
LGLHCXISMKHLIK-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1Nc1ncc2c(n1)n(C)c1ccccc1c(=O)[nH]2)N1CCN(CC1)C
Properties
Complexity:
673
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
445.223g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
445.527g/mol
Monoisotopic Mass:
445.223g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
85.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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