Tas-4464
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidine
Molecular Identity
Tas-4464
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidine
PubChem CID: 124121703
2D Structure
Properties
C21H23FN6O6S
Molecular Formula
506.50
Molecular Weight
g/mol
506.1384
Exact Mass
Da
0.2
XLogP
Drug-like (Lipinski: < 5)
196
TPSA
May have limited oral absorption
5
H-Bond Donors
12
H-Bond Acceptors
911
Complexity
SMILES
Canonical SMILES
SMILES: CCOC1=C(C(=CC=C1)F)C#CC2=CN(C3=NC=NC(=C23)N)C4C(C(C(O4)CNS(=O)(=O)N)O)OIsomeric SMILES
SMILES: CCOC1=C(C(=CC=C1)F)C#CC2=CN(C3=NC=NC(=C23)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CNS(=O)(=O)N)O)OSynonyms(20)
TAS44641848959-10-3TAS-4464YP58GC6E9LRefChem:932579MFCD320679674-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidine7-[5-[(aminosulfonyl)amino]-5-deoxy-beta-D-ribofuranosyl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-[5-[(aminosulfonyl)amino]-5-deoxy-beta-D-ribofuranosyl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]-7-[5-[(aminosulfonyl)amino]-5-deoxy-|A-D-ribofuranosyl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine7-[5-[(Aminosulfonyl)Amino]-5-Deoxy-Beta-D-Ribofuranosyl]-5-[2-(2-Ethoxy-6-Fluorophenyl)Ethynyl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Aminesyl]-5-[2-(2-Ethoxy-6-Fluorophenyl)Ethynyl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-AmineC21H23FN6O6Sorb1146621CHEMBL5175806SCHEMBL18297434
Data from PubChem (NCBI)
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