CHEMBL2163755
C₂₂H₃₀N₆O₄S·474.600 g/mol·CID 71453365
IUPAC: (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
Also known as: SCHEMBL15982597, (1S,2R,3S,5R)-3-(1-hydroxy-1-methyl-ethyl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-thiazolo[4,5-c]pyridin-2-yl-pyrimidin-4-yl]amino]cyclopentane-1,2-diol
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
474.600g/mol
Exact Mass
474.204925Da
Monoisotopic Mass
474.204925Da
XLogP
1.8
Polar Surface Area
174.0Ų
Complexity
648
Formal Charge
0
H-Bond Donors
5
H-Bond Acceptors
11
Rotatable Bonds
8
Heavy Atoms
33
Stereo Centers
4
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 474.6 g/mol
MW ≤ 500
✓ 1.8
LogP ≤ 5
✓ 5
H-bond donors ≤ 5
✗ 11
H-bond acceptors ≤ 10
1 violation — may still have acceptable bioavailability
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C22H30N6O4S/c1-11-16(20-27-14-10-23-6-5-15(14)33-20)19(28-21(25-11)24-7-8-32-4)26-13-9-12(22(2,3)31)17(29)18(13)30/h5-6,10,12-13,17-18,29-31H,7-9H2,1-4H3,(H2,24,25,26,28)/t12-,13+,17+,18-/m0/s1
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
6-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135430893 · 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