(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Introduction

CAS No. :	497839-62-0	MDL No. :	MFCD11100351
Formula :	C27H32N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OONFNUWBHFSNBT-HXUWFJFHSA-N
M.W :	440.58	Pubchem ID :	10297043
Synonyms :	NVP-AEE 788	Chemical Name :	(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	143.24
TPSA :	60.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.33
Log Po/w (XLOGP3) :	4.55
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	4.57
Consensus Log Po/w :	4.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.45
Solubility :	0.00157 mg/ml ; 0.00000357 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.53
Solubility :	0.00129 mg/ml ; 0.00000292 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.92
Solubility :	0.000000526 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.87

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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