tert-Butyl 4-(6-((7-cyclopentyl-6-(dimethylcarbamoyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)pyridin-

Introduction

CAS No. :	1374639-78-7	MDL No. :	MFCD28359214
Formula :	C28H38N8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCVCEBXWRPIXKX-UHFFFAOYSA-N
M.W :	534.65	Pubchem ID :	67354206
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.54
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	158.34
TPSA :	108.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.49
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	2.97

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00476 mg/ml ; 0.0000089 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.47
Solubility :	0.00183 mg/ml ; 0.00000342 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.59
Solubility :	0.00138 mg/ml ; 0.00000258 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.16

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine