이름: 1-[1-(3-azetidin-3-yl-5-chloro-4-fluoro-2-methoxyphenyl)ethyl]-3-(difluoromethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine dihydrochloride
SMILES:
COc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CNC1.Cl.ClMolecular Processing
Molecular formula
C18H20Cl3F3N6O
Molecular weight
499.75
Exact mass
498.0716
XLogP
4.29
TPSA
90.88
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
31
Rings
4
Aromatic rings
3
Saturated rings
1
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
13
Covalent units
3
Fraction Csp3
0.389
Molar refractivity
116.57
Supplementary Information
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