4'-(Cyclopropylmethyl)-N2-(pyridin-4-yl)-[4,5'-bipyrimidine]-2,2'-diamine

Introduction

CAS No. :	1383716-40-2	MDL No. :	MFCD28963904
Formula :	C17H17N7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XXSDLQLNIVFIJI-UHFFFAOYSA-N
M.W :	319.36	Pubchem ID :	67983123
Synonyms :	PIK-III;Vacuolar Protein Sorting 34 Inhibitor 2;Vps34 Inhibitor 2;VPS34-IN2	Chemical Name :	4'-(Cyclopropylmethyl)-N2-(pyridin-4-yl)-[4,5'-bipyrimidine]-2,2'-diamine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	92.07
TPSA :	102.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.156 mg/ml ; 0.000488 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0519 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.000181 mg/ml ; 0.000000568 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.03

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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