![CAS 149765-15-1 N-(4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDIN-2-YL)-2,2-DIMETHYLPROPIONAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/149765-15-1.gif)
CAS RN: 149765-15-1
N-(4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDIN-2-YL)-2,2-DIMETHYLPROPIONAMIDE
- Product code: SSC-059705
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 |
149765-15-1 / N-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
Basic Information
CAS
149765-15-1
Multi CAS
No
Molecular Formula
C11H13ClN4O
Molecular Weight
252.700000
Exact Mass
252.077789
SMILES
CC(C)(C)C(=O)NC1=NC2=C(C=CN2)C(=N1)Cl
InChI
InChI=1S/C11H13ClN4O/c1-11(2,3)9(17)16-10-14-7(12)6-4-5-13-8(6)15-10/h4-5H,1-3H3,(H2,13,14,15,16,17)
InChIKey
HNBVXLCVUIJCSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
66.98
TPSA
70.67
LogP / Solubility
WLOGP
2.6
MLOGP
2.29
XLogP3
2.5
Consensus LogP
2.46
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 149765-16-2 Propanamide, N-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/149765-16-2.gif)
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