Tilpisertib
6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
Molecular Identity
Tilpisertib
6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID: 124181541
2D Structure
Properties
C33H33ClN8O
Molecular Formula
593.10
Molecular Weight
g/mol
592.2466
Exact Mass
Da
6
XLogP
Above Lipinski threshold
112
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
7
H-Bond Acceptors
1130
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)(C)CNC1=C2C=C(C=C(C2=NC=C1C#N)Cl)NC(C3=CC=CC4=C3C=CN(C4=O)C)C5=CN(N=N5)C67CC(C6)C7Isomeric SMILES
SMILES: CC(C)(C)CNC1=C2C=C(C=C(C2=NC=C1C#N)Cl)N[C@@H](C3=CC=CC4=C3C=CN(C4=O)C)C5=CN(N=N5)C67CC(C6)C7Synonyms(20)
Tilpisertib2065153-41-3UNII-A8Y5K4G762Tilpisertib [INN]A8Y5K4G7626-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrileGS-48753-Quinolinecarbonitrile, 6-(((S)-(1-bicyclo(1.1.1)pent-1-yl-1H-1,2,3-triazol-4-yl)(1,2-dihydro-2-methyl-1-oxo-5-isoquinolinyl)methyl)amino)-8-chloro-4-((2,2-dimethylpropyl)amino)-GS 48756-(((S)-(1-(1-bicyclo(1.1.1)pentanyl)triazol-4-yl)-(2-methyl-1-oxoisoquinolin-5-yl)methyl)amino)-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrileRefChem:190024GLXC-26915EX-A7846CS-0138663orb1691290
Data from PubChem (NCBI)
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