COc1ccc(CNc2ncnc3c2ccn3[C@@H]2C[C@H](CN(C)C3CC(CCC(=O)Nc4ccc(C(C)(C)C)cc4N)C3)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1
Name: N-(2-amino-4-(tert-butyl)phenyl)-3-(3-((((3aR,4R,6R,6aS)-6-(4-((2,4-dimethoxybenzyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)methyl)(methyl)amino)cyclobutyl)propanamide
SMILES: COc1ccc(CNc2ncnc3c2ccn3[C@@H]2C[C@H](CN(C)C3CC(CCC(=O)Nc4ccc(C(C)(C)C)cc4N)C3)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1

Molecular Processing

Molecular formula
C42H57N7O5
Molecular weight
739.96
Exact mass
739.4421
XLogP
7.15
TPSA
138.02
H-bond donors
3
H-bond acceptors
10
Rotatable bonds
13
Heavy atoms
54
Rings
7
Aromatic rings
4
Saturated rings
3
Aliphatic rings
3
Stereo centers
4
Undefined stereo
0
Formal charge
0
Heteroatoms
12
Covalent units
1
Fraction Csp3
0.548
Molar refractivity
211.93

Supplementary Information

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