example 1a [WO2020200918]
3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]isochromen-1-one
Molecular Identity
example 1a [WO2020200918]
3-[(1S)-1-[4-amino-3-(5-hydroxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]isochromen-1-one
PubChem CID: 155166738
2D Structure
Properties
C33H32N8O3
Molecular Formula
588.70
Molecular Weight
g/mol
588.2597
Exact Mass
Da
2.9
XLogP
Drug-like (Lipinski: < 5)
136
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
10
H-Bond Acceptors
1050
Complexity
SMILES
Canonical SMILES
SMILES: CC(C1=C(C2=CC=CC=C2C(=O)O1)C3=CC=CC(=C3)CN4CCN(CC4)C)N5C6=NC=NC(=C6C(=N5)C7=CC(=CN=C7)O)NIsomeric SMILES
SMILES: C[C@@H](C1=C(C2=CC=CC=C2C(=O)O1)C3=CC=CC(=C3)CN4CCN(CC4)C)N5C6=NC=NC(=C6C(=N5)C7=CC(=CN=C7)O)NSynonyms(17)
CHF-6523example 1a [WO2020200918]2500579-21-3A1IJ5orb2646009CHEMBL6159523SCHEMBL22498130SCHEMBL30679713SCHEMBL30679719GTPL13639CHF6523CHF 6523EX-A11293HY-162878T88848
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to example 1a [WO2020200918]
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