![CAS 477600-76-3 3-PiperidinaMine, 1-acetyl-N,4-diMethyl-N-1H-pyrrolo[2,3-d]pyriMidin-4-yl-, (3R,4R)- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/477600-76-3.gif)
CAS RN: 477600-76-3
3-PiperidinaMine, 1-acetyl-N,4-diMethyl-N-1H-pyrrolo[2,3-d]pyriMidin-4-yl-, (3R,4R)- (9CI)
- Product code: SSC-154706
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 |
477600-76-3 / 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
Basic Information
CAS
477600-76-3
Multi CAS
Yes
Molecular Formula
C15H21N5O
Molecular Weight
287.360000
Exact Mass
287.174610
InChI
InChI=1S/C15H21N5O/c1-10-5-7-20(11(2)21)8-13(10)19(3)15-12-4-6-16-14(12)17-9-18-15/h4,6,9-10,13H,5,7-8H2,1-3H3,(H,16,17,18)
InChIKey
FJIVGKFVGCGMFC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.11
TPSA
65.12
LogP / Solubility
WLOGP
1.65
MLOGP
1.46
XLogP3
1.6
Consensus LogP
1.57
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3
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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