5-(7-(Methylsulfonyl)-2-morpholino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine

Introduction

CAS No. :	1007207-67-1	MDL No. :	MFCD22419020
Formula :	C15H19N7O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JEGHXKRHKHPBJD-UHFFFAOYSA-N
M.W :	377.42	Pubchem ID :	49784945
Synonyms :	CH5132799;MEN1611;PA799	Chemical Name :	5-(7-(Methylsulfonyl)-2-morpholino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.47
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.15
TPSA :	135.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	-0.6
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	-1.15
Log Po/w (SILICOS-IT) :	-0.58
Consensus Log Po/w :	-0.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	4.28 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	6.26 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.153 mg/ml ; 0.000406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.36

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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