CHEMBL183877
C₂₂H₃₀N₆O₄S·474.600 g/mol·CID 135532874
IUPAC: 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
Also known as: 2-[2-Ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one, SCHEMBL5891217, IORIFVGSXLSIDK-UHFFFAOYSA-N, BDBM50169637, 2-[2-Ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-6-methyl-8-propyl-3H-imidazo[1,5-alpha][1,3,5]triazin-4-one
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
474.600g/mol
Exact Mass
474.204925Da
Monoisotopic Mass
474.204925Da
XLogP
2.1
Polar Surface Area
118.0Ų
Complexity
838
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
8
Rotatable Bonds
7
Heavy Atoms
33
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 474.6 g/mol
MW ≤ 500
✓ 2.1
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 8
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C22H30N6O4S/c1-5-7-18-21-24-20(25-22(29)28(21)15(3)23-18)17-14-16(8-9-19(17)32-6-2)33(30,31)27-12-10-26(4)11-13-27/h8-9,14H,5-7,10-13H2,1-4H3,(H,24,25,29)