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Chemical structure of Lyn-IN-1

GC69418

Lyn-IN-1

Also known as 4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

Lyn-IN-1 (Bafetinib analog) is a highly active dual inhibitor of Bcr-Abl and Lyn

ChemicalCAS887650-05-7MW576.62FormulaC30H31F3N8O
CAS number
887650-05-7
Molecular weight
576.62
Formula
C30H31F3N8O
Solubility
DMSO ： 50 mg/mL (86·71 mM; Need ultrasonic)
InChIKey
ZGBAJMQHJDFTQJ-XMMPIXPASA-N
Catalogue number
GC69418
Brand
GLPBIO
Computed properties PubChem CID 11215316 · XLogP 4.2 · TPSA 99.2 Ų · H-bond donors 2
XLogP
4.2
TPSA
99.2 Ų
H-bond donors
2
H-bond acceptors
11
Rotatable bonds
8
Heavy atoms
42

SMILES CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CC[C@H](C3)N(C)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CN=C5

Computed descriptors from PubChem (CID 11215316), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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