![CAS 1236033-03-6 1H-Pyrazole-1-propanenitrile, β-cyclopentyl-4-[7-(hydroxyMethyl)-7H-pyrrolo[2,3-d]pyriMidin-4-yl]-,(βR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1236033-03-6.gif)
CAS RN: 1236033-03-6
1H-Pyrazole-1-propanenitrile, β-cyclopentyl-4-[7-(hydroxyMethyl)-7H-pyrrolo[2,3-d]pyriMidin-4-yl]-,(βR)-
- Product code: SSC-027333
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1236033-03-6 / (3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
Basic Information
CAS
1236033-03-6
Multi CAS
No
Molecular Formula
C18H20N6O
Molecular Weight
336.400000
Exact Mass
336.169859
SMILES
C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CN(C4=NC=N3)CO
InChI
InChI=1S/C18H20N6O/c19-7-5-16(13-3-1-2-4-13)24-10-14(9-22-24)17-15-6-8-23(12-25)18(15)21-11-20-17/h6,8-11,13,16,25H,1-5,12H2/t16-/m1/s1
InChIKey
HBWPBIVFCXQPCJ-MRXNPFEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
14
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
92.19
TPSA
92.55
LogP / Solubility
WLOGP
2.89
MLOGP
2.56
XLogP3
1.4
Consensus LogP
2.28
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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