![CAS 1987286-78-1 Ethyl 4-chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1987286-78-1.gif)
CAS RN: 1987286-78-1
Ethyl 4-chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
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.20250909 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1987286-78-1
- Purity/Analytical Methods: >99.0%
1987286-78-1 / ethyl 7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine-6-carboxylate
Basic Information
CAS
1987286-78-1
Multi CAS
No
Molecular Formula
C15H12ClN3O4S
Molecular Weight
365.800000
Exact Mass
365.023705
SMILES
CCOC(=O)C1=CC2=C(N1S(=O)(=O)C3=CC=CC=C3)N=CN=C2Cl
InChI
InChI=1S/C15H12ClN3O4S/c1-2-23-15(20)12-8-11-13(16)17-9-18-14(11)19(12)24(21,22)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKey
SNQITGWAZDEDCI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
87.52
TPSA
91.15
LogP / Solubility
WLOGP
2.5
MLOGP
2.22
XLogP3
3.4
Consensus LogP
2.71
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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