![CAS 1675248-18-6 1-Piperidinepropanoic acid, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, ethyl ester, (3R,4R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1675248-18-6.gif)
CAS RN: 1675248-18-6
1-Piperidinepropanoic acid, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, ethyl ester, (3R,4R)-
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.20250325 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1675248-18-6
- Purity/Analytical Methods: >99.0%
1675248-18-6 / ethyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate
Basic Information
CAS
1675248-18-6
Multi CAS
No
Molecular Formula
C18H25N5O3
Molecular Weight
359.400000
Exact Mass
359.195740
SMILES
CCOC(=O)CC(=O)N1CC[C@H]([C@H](C1)N(C)C2=NC=NC3=C2C=CN3)C
InChI
InChI=1S/C18H25N5O3/c1-4-26-16(25)9-15(24)23-8-6-12(2)14(10-23)22(3)18-13-5-7-19-17(13)20-11-21-18/h5,7,11-12,14H,4,6,8-10H2,1-3H3,(H,19,20,21)/t12-,14+/m1/s1
InChIKey
NLQJYLLAHBDQCX-OCCSQVGLSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
97.69
TPSA
91.42
LogP / Solubility
WLOGP
1.58
MLOGP
1.41
XLogP3
2
Consensus LogP
1.66
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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