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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1258296-60-4 / N-[2-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-pyridinyl]-2,6-dichlorobenzamide
Basic Information
CAS
1258296-60-4
Multi CAS
No
Molecular Formula
C17H14Cl2N6O
Molecular Weight
389.200000
Exact Mass
388.060615
SMILES
CC1=CC(=NC(=N1)N)NC2=NC=CC(=C2)NC(=O)C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C17H14Cl2N6O/c1-9-7-14(25-17(20)22-9)24-13-8-10(5-6-21-13)23-16(26)15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H4,20,21,22,23,24,25,26)
InChIKey
LNGDQKGREFSTHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
103.12
TPSA
105.82
LogP / Solubility
WLOGP
4.06
MLOGP
3.6
XLogP3
3.5
Consensus LogP
3.72
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble
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)
-2.21
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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