![CAS 164658-13-3 3-[[4-[2-[(3-Chlorophenyl)amino]-4-pyrimidinyl]-2-pyridinyl]amino]-1-propanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/164658-13-3.gif)
CAS RN: 164658-13-3
3-[[4-[2-[(3-Chlorophenyl)amino]-4-pyrimidinyl]-2-pyridinyl]amino]-1-propanol
Product Availability
Choose a grade to view its available package options.
13 package records13 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250518 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20260418 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20250903 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20251111 | 1mg | In stock | Shanghai, Wuhan | Inquiry |
| Batchno.20260522 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250520 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20260304 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20251209 | 5mg | In stock | Shanghai, Wuhan | Inquiry |
- Product code: starshine_CAS164658-13-3
- Purity/Analytical Methods: >99.0%
164658-13-3 / 3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
Basic Information
CAS
164658-13-3
Multi CAS
No
Molecular Formula
C18H18ClN5O
Molecular Weight
355.800000
Exact Mass
355.119988
SMILES
C1=CC(=CC(=C1)Cl)NC2=NC=CC(=N2)C3=CC(=NC=C3)NCCCO
InChI
InChI=1S/C18H18ClN5O/c19-14-3-1-4-15(12-14)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H,22,23,24)
InChIKey
IYNDTACKOAXKBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
100.19
TPSA
82.96
LogP / Solubility
WLOGP
3.73
MLOGP
3.3
XLogP3
3.8
Consensus LogP
3.61
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.24
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
2.5
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