Metabolite Ruxolitinib M16 metabolite

Name

Ruxolitinib M16 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

B1922C0D1F

CAS number

Not Available

Weight

Average: 322.372
Monoisotopic: 322.154209224

Chemical Formula

C₁₇H₁₈N₆O

InChI Key

PEDGDCYQFZPRCX-ABIUDSBCSA-N

InChI

InChI=1S/C17H18N6O/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/h4,6,8-11,13,15,24H,1-3,7H2,(H,19,20,21)/t11?,13?,15-/m1/s1

IUPAC Name

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

SMILES

[H][C@@](CC#N)(C1CCC(O)C1)N1C=C(C=N1)C1=C2C=CN=C2NC=N1

Reactions

Ruxolitinib

Ruxolitinib M16 metabolite
- Ruxolitinib M16 metabolite
  
  Ruxolitinib M9 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-34c204263fa337827df9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0579000000-f023316e2f898019a963
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-ca9ca52939879b656da5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fl0-1289000000-790e7997559ee0c68fe7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000j-0490000000-cb47b8df84560c60850e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00sl-1962000000-ebcf8bf522cd8a46f731

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.96947	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.32747	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.21938	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 32699144

Predicted Properties

Property	Value	Source
logP	0.6	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	99.05 m³·mol^-1	Chemaxon
Polarizability	34.03 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 M16 metabolite

Structure for Ruxolitinib M16 metabolite

Collision Cross Sections (CCS)