CAS RN: 1084893-56-0
(S)-CR8
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251221 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1084893-56-0
- Purity/Analytical Methods: >99.0%
1084893-56-0 / (2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
2-((9-Isopropyl-6-((4-(pyridin-2-yl)benzyl)amino)-9H-purin-2-yl)amino)butan-1-ol | CHEMBL4778945 | SCHEMBL13001905
Basic Information
CAS
1084893-56-0
Multi CAS
Yes
Molecular Formula
C24H29N7O
Molecular Weight
431.500000
Exact Mass
431.243359
SMILES
CC[C@@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=C(C=C3)C4=CC=CC=N4
InChI
InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m0/s1
InChIKey
HOCBJBNQIQQQGT-IBGZPJMESA-N
Synonyms
2-((9-Isopropyl-6-((4-(pyridin-2-yl)benzyl)amino)-9H-purin-2-yl)amino)butan-1-ol
CHEMBL4778945
SCHEMBL13001905
(S)-CR8?
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
21
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
3
Molar refractivity
127.5
TPSA
100.78
LogP / Solubility
WLOGP
4.26
MLOGP
3.78
XLogP3
3.8
Consensus LogP
3.95
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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