이름: tert-butyl 3-{3-[1-(4-amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-6-fluoro-2-methoxyphenyl}azetidine-1-carboxylate
SMILES:
COc1c(C(C)n2nc(I)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C(=O)OC(C)(C)C)C1Molecular Processing
Molecular formula
C22H25ClFIN6O3
Molecular weight
602.84
Exact mass
602.0705
XLogP
4.76
TPSA
108.39
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
4
Heavy atoms
34
Rings
4
Aromatic rings
3
Saturated rings
1
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
12
Covalent units
1
Fraction Csp3
0.455
Molar refractivity
134.78
Supplementary Information
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