CAS RN: 1813527-81-9
CCG215022
Product Availability
Choose a grade to view its available package options.
6 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260118 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1813527-81-9
- Purity/Analytical Methods: >99.0%
1813527-81-9 / 4-[4-fluoro-3-(pyridin-2-ylmethylcarbamoyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
Basic Information
CAS
1813527-81-9
Multi CAS
No
Molecular Formula
C26H22FN7O3
Molecular Weight
499.500000
Exact Mass
499.176816
SMILES
CC1=C(C(NC(=O)N1)C2=CC(=C(C=C2)F)C(=O)NCC3=CC=CC=N3)C(=O)NC4=CC5=C(C=C4)NN=C5
InChI
InChI=1S/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)
InChIKey
BLMBNKDQXGINRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
21
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
5
Molar refractivity
133.64
TPSA
140.9
LogP / Solubility
WLOGP
3.29
MLOGP
2.93
XLogP3
1.5
Consensus LogP
2.57
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-3.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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