N2-Cyclopropyl-N4-(1-isopropylpiperidin-4-yl)-6,7-dimethoxyquinazoline-2,4-diamine

Introduction

CAS No. :	2328073-61-4	MDL No. :	MFCD32197197
Formula :	C21H31N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMAQJTHMSLYMFT-UHFFFAOYSA-N
M.W :	385.50	Pubchem ID :	138911316
Synonyms :		Chemical Name :	N2-Cyclopropyl-N4-(1-isopropylpiperidin-4-yl)-6,7-dimethoxyquinazoline-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.62
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.98
TPSA :	71.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.17
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.0099 mg/ml ; 0.0000257 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.27
Solubility :	0.00209 mg/ml ; 0.00000541 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.00112 mg/ml ; 0.0000029 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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