CAS RN: 1776112-90-3
N-((3R,4R)-4-fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidin-3-yl)acrylamide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251123 | 1mg / 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1776112-90-3
- Purity/Analytical Methods: >99.0%
1776112-90-3 / N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
Basic Information
CAS
1776112-90-3
Multi CAS
No
Molecular Formula
C18H22FN9O2
Molecular Weight
415.400000
Exact Mass
415.188049
SMILES
CN1C=C(C(=N1)OC)NC2=C3C(=NC(=N2)N4C[C@H]([C@@H](C4)F)NC(=O)C=C)N(C=N3)C
InChI
InChI=1S/C18H22FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h5,7,9-11H,1,6,8H2,2-4H3,(H,21,29)(H,22,23,24)/t10-,11-/m1/s1
InChIKey
JYIUNVOCEFIUIU-GHMZBOCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
14
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
2
Molar refractivity
108.58
TPSA
115.02
LogP / Solubility
WLOGP
0.68
MLOGP
0.62
XLogP3
1.2
Consensus LogP
0.83
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.77
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
4
Safety & Transport
Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P319, and P501
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