2-((5-Chloro-2-((4-(piperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide

Introduction

CAS No. :	1439934-41-4	MDL No. :	MFCD28137930
Formula :	C22H24ClN7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCLOIQHNUARDSR-UHFFFAOYSA-N
M.W :	437.93	Pubchem ID :	71558939
Synonyms :		Chemical Name :	2-((5-Chloro-2-((4-(piperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	130.48
TPSA :	94.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.00472 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.56
Solubility :	0.00122 mg/ml ; 0.00000278 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.18
Solubility :	0.00000291 mg/ml ; 0.0000000066 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.29

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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