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CAS 700361-47-3 RILPIVIRINE HCL molecular structure lightbox
CAS RN: 700361-47-3

RILPIVIRINE HCL

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260606 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS700361-47-3
  • Purity/Analytical Methods: >99.0%
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700361-47-3 / 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydrochloride

Standard CAS: 700361-47-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
700361-47-3
Multi CAS
Yes
Molecular Formula
C22H19CLN6
Molecular Weight
402.900000
Exact Mass
402.135972
InChI
InChI=1S/C22H18N6.ClH/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19;/h3-9,11-13H,1-2H3,(H2,25,26,27,28);1H/b4-3+;
InChIKey
KZVVGZKAVZUACK-BJILWQEISA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
117.57
TPSA
97.42

LogP / Solubility

WLOGP
5.41
MLOGP
4.79
XLogP3
5.41
Consensus LogP
5.2
Log S (ESOL)
-5.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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