CAS RN: 1700693-08-8
JH-II-127
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251108 | 2mg / 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1700693-08-8
- Purity/Analytical Methods: >99.0%
1700693-08-8 / [4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
Basic Information
CAS
1700693-08-8
Multi CAS
No
Molecular Formula
C19H21ClN6O3
Molecular Weight
416.900000
Exact Mass
416.136366
SMILES
CNC1=NC(=NC2=C1C(=CN2)Cl)NC3=C(C=C(C=C3)C(=O)N4CCOCC4)OC
InChI
InChI=1S/C19H21ClN6O3/c1-21-16-15-12(20)10-22-17(15)25-19(24-16)23-13-4-3-11(9-14(13)28-2)18(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24,25)
InChIKey
HUEKBQXFNHWTQQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
111.44
TPSA
104.4
LogP / Solubility
WLOGP
2.88
MLOGP
2.56
XLogP3
2.5
Consensus LogP
2.65
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble
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)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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