CAS RN: 1370261-97-4
PRT062607 (Hydrochloride)
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
- Product code: SSC-046536
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1370261-97-4 / 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;hydrochloride
Basic Information
CAS
1370261-97-4
Multi CAS
No
Molecular Formula
C19H24ClN9O
Molecular Weight
429.900000
Exact Mass
429.179234
SMILES
C1CC[C@H]([C@H](C1)N)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)N4N=CC=N4)C(=O)N.Cl
InChI
InChI=1S/C19H23N9O.ClH/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28;/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27);1H/t15-,16+;/m0./s1
InChIKey
RMNLLPXCNDZJMJ-IDVLALEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
4
Molar refractivity
116.29
TPSA
149.66
LogP / Solubility
WLOGP
2
MLOGP
1.79
XLogP3
2
Consensus LogP
1.93
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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