Ruxolitinib Impurity 45

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CAT#:1596-AR-R11774-01Size:10 Units

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CAS Number

1809535-64-5

Synonyms

(3R) -3- (4- (7H-Pyrrolo[2,3-d]pyrimidin-4-yl) -1H-pyrazol-1-yl) -3- (3-oxocyclopentyl) propanenitrile

Molecular Formula

C17H16N6O

Molecular Weight

320.36

API Name

Ruxolitinib

Chemical Information

(3R)-3-(3-Oxocyclopentyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)pyrazol-1-yl)propanenitrile

CAS Number	1809535-64-5
PubChem CID	73425521
IUPAC Name	(3R)-3-(3-oxocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
Molecular Formula	C17H16N6O
Molecular Weight	320.3
XLogP	0.4
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	24
Formal Charge	0
Complexity	530

SMILES

C1CC(=O)CC1[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3

InChI

InChI=1S/C17H16N6O/c18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16/h4,6,8-11,15H,1-3,7H2,(H,19,20,21)/t11?,15-/m1/s1

InChIKey

DBJFGIPGWLPPQS-JOPIAHFSSA-N

Chemical Structure

2D Structure

CAS: 1809535-64-5

CID: 73425521

Formula: C17H16N6O

MW: 320.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	320.3
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	320.13855916
Monoisotopic Mass	320.13855916
Topological Polar Surface Area	100 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	530
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-R11758-01	Ruxolitinib Impurity 27
AR-R11761-01	Ruxolitinib Impurity 33
AR-R11770-01	Ruxolitinib Impurity 41
AR-R11778-01	Ruxolitinib impurity 49
AR-R11777-01	Ruxolitinib Impurity 48
AR-R11823-01	Ruxolitinib Diamine Impurity
AR-R11741-01	Ruxolitinib Impurity 15
AR-R11751-01	Ruxolitinib Impurity 24
AR-R11771-01	Ruxolitinib Impurity 42
AR-R11779-01	Ruxolitinib Impurity 50

Catalog	Name
RM-R241201-01	Ruxolitinib Impurity A (Ruxolitinib Enantiomer)
HY-W059210-01	Ruxolitinib impurity-1
IR181198-01	Ruxolitinib Impurity 5
RM-R241207-01	Ruxolitinib Impurity G
RM-R241244-01	Ruxolitinib Impurity 34
RM-R241211-01	Ruxolitinib Impurity 2
RM-R241212-01	Ruxolitinib Impurity 3
RM-R241231-01	Ruxolitinib Impurity 22
RM-R241233-01	Ruxolitinib Impurity 24
RM-R241235-01	Ruxolitinib Impurity 26