CAS RN: 631914-03-9
3-ethyl-1-propyl-8-(1-((6-(trifluoroMethyl)pyridin-3-yl)Methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
- Product code: SSC-172775
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
631914-03-9 / 3-ethyl-1-propyl-8-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
Basic Information
CAS
631914-03-9
Multi CAS
No
Molecular Formula
C20F3H20N7O2
Molecular Weight
447.400000
Exact Mass
447.163057
InChI
InChI=1S/C20H20F3N7O2/c1-3-7-30-18(31)15-17(29(4-2)19(30)32)27-16(26-15)13-9-25-28(11-13)10-12-5-6-14(24-8-12)20(21,22)23/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,26,27)
InChIKey
TXEFUDYEMBGBMN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
20
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
110.14
TPSA
103.39
LogP / Solubility
WLOGP
2.64
MLOGP
2.35
XLogP3
2.3
Consensus LogP
2.43
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
![CAS 631914-55-1 Carbamic acid, [(1S)-2-chloro-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
Carbamic acid, [(1S)-2-chloro-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester
- CAS RN: 631914-55-1
- Product Code: SSC-172776
-
-
4-(1′,5′-Dihydro-1′-methyl-2’H-[5,6]fullereno-C60-Ih-[1,9-c]pyrrol-2′-yl)benzoic acid
- CAS RN: 631918-72-4
- Product Code: SSC-172778
-
5-NITRO-1H-INDAZOLE-7-CARBOXYLIC ACID METHYL ESTER
- CAS RN: 632291-85-1
- Product Code: starshine_CAS632291-85-1
- Purity/Analytical method: >99.0%
-
1-((2′-cyanobiphenyl-4-yl)Methyl)-2-ethoxy-1H-benziMidazole-7-carboxylic acid
- CAS RN: 632322-61-3
- Product Code: SSC-172838
-
Silane, (2,5-diiodo-1,4-phenylene)bis[triMethyl-
- CAS RN: 632324-38-0
- Product Code: SSC-172839
![CAS 631914-55-1 Carbamic acid, [(1S)-2-chloro-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/631914-55-1.gif)
![CAS 631918-72-4 4-(1′,5′-Dihydro-1′-methyl-2’H-[5,6]fullereno-C60-Ih-[1,9-c]pyrrol-2′-yl)benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/631918-72-4.gif)
