![CAS 2102675-42-1 1H-Pyrazole-1-propanamide, β-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, (βR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2102675-42-1.png)
CAS RN: 2102675-42-1
1H-Pyrazole-1-propanamide, β-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, (βR)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260504 | 50mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2102675-42-1
- Purity/Analytical Methods: >99.0%
2102675-42-1 / (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
Basic Information
CAS
2102675-42-1
Multi CAS
No
Molecular Formula
C17H20N6O
Molecular Weight
324.400000
Exact Mass
324.169859
SMILES
C1CCC(C1)[C@@H](CC(=O)N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
InChI
InChI=1S/C17H20N6O/c18-15(24)7-14(11-3-1-2-4-11)23-9-12(8-22-23)16-13-5-6-19-17(13)21-10-20-16/h5-6,8-11,14H,1-4,7H2,(H2,18,24)(H,19,20,21)/t14-/m1/s1
InChIKey
JZKNOTYMYVXDNN-CQSZACIVSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
89.92
TPSA
102.48
LogP / Solubility
WLOGP
2.43
MLOGP
2.15
XLogP3
1.3
Consensus LogP
1.96
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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