CAS RN: 1622980-99-7
Abrocitinib Related Compound 3
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260122 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1622980-99-7
- Purity/Analytical Methods: >99.0%
1622980-99-7 / 1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine
Basic Information
CAS
1622980-99-7
Multi CAS
No
Molecular Formula
C11H15N5
Molecular Weight
217.270000
Exact Mass
217.132746
SMILES
CN(C1CC(C1)N)C2=NC=NC3=C2C=CN3
InChI
InChI=1S/C11H15N5/c1-16(8-4-7(12)5-8)11-9-2-3-13-10(9)14-6-15-11/h2-3,6-8H,4-5,12H2,1H3,(H,13,14,15)
InChIKey
DSZFXAFWOBUIFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.29
TPSA
70.83
LogP / Solubility
WLOGP
0.88
MLOGP
0.78
XLogP3
0.8
Consensus LogP
0.82
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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