CHEMBL2331679
C₂₂H₃₀N₆O₄S·474.600 g/mol·CID 59239207
IUPAC: 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
Also known as: SCHEMBL1829474, BDBM50428129
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
474.600g/mol
Exact Mass
474.204925Da
Monoisotopic Mass
474.204925Da
XLogP
0.9
Polar Surface Area
125.0Ų
Complexity
769
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
8
Rotatable Bonds
5
Heavy Atoms
33
Stereo Centers
1
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 474.6 g/mol
MW ≤ 500
✓ 0.9
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 8
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C22H30N6O4S/c1-4-23-22(29)24-17-7-5-16(6-8-17)20-25-19-13-27(33(3,30)31)10-9-18(19)21(26-20)28-11-12-32-14-15(28)2/h5-8,15H,4,9-14H2,1-3H3,(H2,23,24,29)/t15-/m0/s1