![CAS 871700-25-3 N-(3-(3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-diMethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyriMidin-5-ylaMino)phenyl)acetaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/871700-25-3.gif)
CAS RN: 871700-25-3
N-(3-(3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-diMethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyriMidin-5-ylaMino)phenyl)acetaMide
- Product code: SSC-196812
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
871700-25-3 / N-[3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]acetamide
Basic Information
CAS
871700-25-3
Multi CAS
Yes
Molecular Formula
C26FH23In5O4
Molecular Weight
615.400000
Exact Mass
615.077880
InChI
InChI=1S/C26H23FIN5O4/c1-13-22(30-17-6-4-5-16(12-17)29-14(2)34)21-23(31(3)24(13)35)33(20-10-7-15(28)11-19(20)27)26(37)32(25(21)36)18-8-9-18/h4-7,10-12,18,30H,8-9H2,1-3H3,(H,29,34)
InChIKey
VUCVSBZRQBGJPT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
22
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
148.76
TPSA
107.13
LogP / Solubility
WLOGP
3.94
MLOGP
3.52
XLogP3
3.4
Consensus LogP
3.62
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-7.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.53
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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![CAS 871700-30-0 MethaniMidaMide, N’-[1-cyclopropyl-3-(2-fluoro-4-iodophenyl)-1,2,3,6-tetrahydro-2,6-dioxo-4-pyriMidinyl]-N,N-diMethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/871700-30-0.gif)
![CAS 871700-32-2 3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-diMethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyriMidin-5-yl 4-Methylbenzenesulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/871700-32-2.gif)
