이름: Acetic acid 2-{8-[5-chloro-4-(2-methylcarbamoyl-phenylamino)-pyrimidin-2-ylamino]-1-methyl-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl}-ethyl ester
SMILES:
CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)N(C)CCN(CCOC(C)=O)C3)ncc1ClMolecular Processing
Molecular formula
C26H30ClN7O3
Molecular weight
524.03
Exact mass
523.2099
XLogP
3.79
TPSA
111.72
H-bond donors
3
H-bond acceptors
9
Rotatable bonds
8
Heavy atoms
37
Rings
4
Aromatic rings
3
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
11
Covalent units
1
Fraction Csp3
0.308
Molar refractivity
145.06
Supplementary Information
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