Actb-1003
1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Molecular Identity
Actb-1003
1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID: 23653175
2D Structure
Properties
C27H26F5N7O3
Molecular Formula
591.50
Molecular Weight
g/mol
591.2017
Exact Mass
Da
2.5
XLogP
Drug-like (Lipinski: < 5)
119
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
12
H-Bond Acceptors
901
Complexity
SMILES
Canonical SMILES
SMILES: COCC1=C(N2C(=C1C3=CC(=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F)F)C(=NC=N2)N)CN5CCOCC5Isomeric SMILES
SMILES: COCC1=C(N2C(=C1C3=CC(=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F)F)C(=NC=N2)N)CN5CCOCC5Synonyms(20)
ACTB-1003EOC317UNII-44750KD9OEEOC-317RefChem:109457ONC201MMKI EOC317EDP317EOC 317Multi-mode Kinase Inhibitor EOC317939805-30-81-(4-(4-amino-6-(methoxymethyl)-7-(morpholinomethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluorophenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)ureaMFCD2597678244750KD9OEUrea, N-(4-(4-amino-6-(methoxymethyl)-7-(4-morpholinylmethyl)pyrrolo(2,1-F)(1,2,4)triazin-5-yl)-2-fluorophenyl)-N'-(2-fluoro-5-(trifluoromethyl)phenyl)-N-[4-[4-amino-6-(methoxymethyl)-7-(4-morpholinylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-N'-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Data from PubChem (NCBI)
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