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CAS 1092939-16-6 (betaR)-beta-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile sulfate molecular structure lightbox
CAS RN: 1092939-16-6

(betaR)-beta-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile sulfate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250427 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1092939-16-6
  • Purity/Analytical Methods: >99.0%
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1092939-16-6 / (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;sulfuric acid

Ruxolitinib (sulfate) | (betaR)-beta-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile sulfate | INCB018424 sulfate

Standard CAS: 1092939-16-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1092939-16-6
Multi CAS
Yes
Molecular Formula
C17H20N6O4S
Molecular Weight
404.400000
Exact Mass
404.126674
SMILES
C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OS(=O)(=O)O
InChI
InChI=1S/C17H18N6.H2O4S/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H2,1,2,3,4)/t15-;/m1./s1
InChIKey
LGJWVXWQCTZSGC-XFULWGLBSA-N
Synonyms
Ruxolitinib (sulfate) (betaR)-beta-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile sulfate INCB018424 sulfate 8PFR3FDT6X SCHEMBL2358209

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
14
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
3
Molar refractivity
100.51
TPSA
157.78

LogP / Solubility

WLOGP
2.81
MLOGP
2.5
XLogP3
2.81
Consensus LogP
2.71
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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