이름: N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;hydrochloride
SMILES:
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CC(=C3)Cl)C4=NC=C(C(=N4)NC5CNC5)F.ClMolecular Processing
Molecular formula
C21H19Cl2FN6O2S
Molecular weight
509.39
Exact mass
508.0651
XLogP
3.64
TPSA
101.8
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
5
Heavy atoms
33
Rings
5
Aromatic rings
4
Saturated rings
1
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
12
Covalent units
2
Fraction Csp3
0.19
Molar refractivity
127.02
Supplementary Information
InChIKey: VYMVEESMBKVCTC-UHFFFAOYSA-N
동의어
SCHEMBL2124190VYMVEESMBKVCTC-UHFFFAOYSA-NN-(azetidin-3-yl)-2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine hydrochloride
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