5-Bromo-2,6-di(1H-pyrazol-1-yl)pyrimidin-4-amine

Introduction

CAS No. :	1337962-47-6	MDL No. :	MFCD30489281
Formula :	C10H8BrN7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATFXVNUWQOXRRU-UHFFFAOYSA-N
M.W :	306.12	Pubchem ID :	53466958
Synonyms :	NIR178;PBF509	Chemical Name :	5-Bromo-2,6-di(1H-pyrazol-1-yl)pyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.38
TPSA :	87.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	-0.11
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.315 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.804 mg/ml ; 0.00263 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.197 mg/ml ; 0.000643 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

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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