![CAS 2007916-10-9 (3R)-N-{3,6-dichloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-amine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2007916-10-9.png)
CAS RN: 2007916-10-9
(3R)-N-{3,6-dichloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-amine hydrochloride
- Product code: SSC-094677
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 | Shanghai | Inquiry |
2007916-10-9 / 3,6-dichloro-N-[(3R)-piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
Basic Information
CAS
2007916-10-9
Multi CAS
No
Molecular Formula
C10H13Cl3N6
Molecular Weight
323.600000
Exact Mass
322.026728
SMILES
C1C[C@H](CNC1)NC2=NC(=NC3=NNC(=C32)Cl)Cl.Cl
InChI
InChI=1S/C10H12Cl2N6.ClH/c11-7-6-8(14-5-2-1-3-13-4-5)15-10(12)16-9(6)18-17-7;/h5,13H,1-4H2,(H2,14,15,16,17,18);1H/t5-;/m1./s1
InChIKey
ITFIESAOEVDNGT-NUBCRITNSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
78.47
TPSA
78.52
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.25
Consensus LogP
2.16
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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