2-(3-(2-((3-Fluoro-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)

Introduction

CAS No. :	1239875-86-5	MDL No. :	MFCD28963942
Formula :	C26H26FN7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCFKACXAIBEPKR-UHFFFAOYSA-N
M.W :	455.53	Pubchem ID :	46870258
Synonyms :		Chemical Name :	2-(3-(2-((3-Fluoro-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)acetonitrile

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	139.57
TPSA :	83.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	4.25
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	4.54
Consensus Log Po/w :	3.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.00155 mg/ml ; 0.0000034 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.72
Solubility :	0.000863 mg/ml ; 0.00000189 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.82
Solubility :	0.000000689 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.43

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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