CHEMBL183370
C₂₂H₃₀N₆O₄S·474.600 g/mol·CID 135430893
IUPAC: 6-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
Also known as: SCHEMBL6198473, BDBM50169630, 6-[2-Ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-3-methyl-1-propyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
474.600g/mol
Exact Mass
474.204925Da
Monoisotopic Mass
474.204925Da
XLogP
1.5
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
✓ 1.5
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/c1-5-9-28-21-19(15(3)25-28)22(29)24-20(23-21)17-14-16(7-8-18(17)32-6-2)33(30,31)27-12-10-26(4)11-13-27/h7-8,14H,5-6,9-13H2,1-4H3,(H,23,24,29)
Isomers8 compounds with formula C₂₂H₃₀N₆O₄S
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135398744 · 474.6 g/mol
2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide
CID 9956559 · 474.6 g/mol
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135544141 · 474.6 g/mol
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 59239174 · 474.6 g/mol
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239207 · 474.6 g/mol
(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 71453365 · 474.6 g/mol
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 135532874 · 474.6 g/mol
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanamide
CID 11408882 · 474.6 g/mol