7-Cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-c

Introduction

CAS No. :	1211443-80-9	MDL No. :
Formula :	C23H31ClN8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JZRSIQPIKASMEV-UHFFFAOYSA-N
M.W :	471.00	Pubchem ID :	67242274
Synonyms :	LEE011 hydrochloride	Chemical Name :	7-Cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.48
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	139.46
TPSA :	91.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.0123 mg/ml ; 0.000026 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.57
Solubility :	0.0127 mg/ml ; 0.000027 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.00144 mg/ml ; 0.00000306 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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