(R)-N-(5-(tert-Butyl)-1H-pyrazol-3-yl)-2-(3-isopropylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-am

Introduction

CAS No. :	2351882-11-4	MDL No. :	MFCD31813810
Formula :	C20H30N8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNOLTAKAPDKZRY-AWEZNQCLSA-N
M.W :	382.51	Pubchem ID :	135397891
Synonyms :		Chemical Name :	(R)-N-(5-(tert-Butyl)-1H-pyrazol-3-yl)-2-(3-isopropylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.55
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	120.63
TPSA :	97.55 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 :	Yes
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	4.07
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.00585 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.82
Solubility :	0.000575 mg/ml ; 0.0000015 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.18
Solubility :	0.000252 mg/ml ; 0.000000658 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.03

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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