CAS RN: 1350547-65-7
UNC569
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250517 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1350547-65-7
- Purity/Analytical Methods: >99.0%
1350547-65-7 / 1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine
Basic Information
CAS
1350547-65-7
Multi CAS
No
Molecular Formula
C22H29FN6
Molecular Weight
396.500000
Exact Mass
396.243773
SMILES
CCCCNC1=NC=C2C(=NN(C2=N1)CC3CCC(CC3)N)C4=CC=C(C=C4)F
InChI
InChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)
InChIKey
OGEBRHQLRGFBNV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
114.05
TPSA
81.65
LogP / Solubility
WLOGP
4.36
MLOGP
3.86
XLogP3
4
Consensus LogP
4.07
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.7
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)
-2.04
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
3
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![CAS 1350626-27-5 1-Benzyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB32693649(1).gif)
