![CAS 212268-44-5 4-CHLORO-7-CYCLOPENTYL-7H-PYRROLO[2,3-D]PYRIMIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/212268-44-5.gif)
CAS RN: 212268-44-5
4-CHLORO-7-CYCLOPENTYL-7H-PYRROLO[2,3-D]PYRIMIDINE
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.20260407 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS212268-44-5
- Purity/Analytical Methods: >99.0%
212268-44-5 / 4-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine
Basic Information
CAS
212268-44-5
Multi CAS
No
Molecular Formula
C11H12ClN3
Molecular Weight
221.680000
Exact Mass
221.071975
SMILES
C1CCC(C1)N2C=CC3=C2N=CN=C3Cl
InChI
InChI=1S/C11H12ClN3/c12-10-9-5-6-15(8-3-1-2-4-8)11(9)14-7-13-10/h5-8H,1-4H2
InChIKey
ZQHBEEYPDFIIPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
60.04
TPSA
30.71
LogP / Solubility
WLOGP
3.2
MLOGP
2.82
XLogP3
2.7
Consensus LogP
2.91
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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