Metabolite Ruxolitinib M18 metabolite

Name

Ruxolitinib M18 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

F9V2A7I5VK

CAS number

Not Available

Weight

Average: 322.372
Monoisotopic: 322.154209224

Chemical Formula

C₁₇H₁₈N₆O

InChI Key

YIOHYHBNMPEYIR-HNFVBEJKSA-N

InChI

InChI=1S/C17H18N6O/c18-6-4-14(12-2-1-3-15(12)24)23-9-11(8-22-23)16-13-5-7-19-17(13)21-10-20-16/h5,7-10,12,14-15,24H,1-4H2,(H,19,20,21)/t12?,14-,15?/m1/s1

IUPAC Name

(3R)-3-(2-hydroxycyclopentyl)-3-(4-{1H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile

SMILES

[H][C@@](CC#N)(C1CCCC1O)N1C=C(C=N1)C1=C2C=CN=C2NC=N1

Reactions

Ruxolitinib

Ruxolitinib M18 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-0009000000-dd0c962d41001e924485
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0h90-2169000000-5852ddfce642c2efa524
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fr-1394000000-66cf1eddb22ebe507b0e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02jr-0492000000-300079c414d59cd37eee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000j-0491000000-5a34918d396bb8f58319
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01q9-1950000000-755788f13e1421b86ed0

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	165.01836	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.37636	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.37871	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 32699569

Predicted Properties

Property	Value	Source
logP	0.64	Chemaxon
pKa (Strongest Acidic)	11.57	Chemaxon
pKa (Strongest Basic)	5.24	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	103.41 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	98.95 m³·mol^-1	Chemaxon
Polarizability	33.99 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Ruxolitinib M18 metabolite

Structure for Ruxolitinib M18 metabolite

Collision Cross Sections (CCS)