![CAS 1644461-85-7 (1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)aMino)-5-(propylsulfinyl)-3H-[1,2,3]triazolo[4,5-d]pyriMidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB92667983.gif)
CAS RN: 1644461-85-7
(1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)aMino)-5-(propylsulfinyl)-3H-[1,2,3]triazolo[4,5-d]pyriMidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250522 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1644461-85-7
- Purity/Analytical Methods: >99.0%
1644461-85-7 / (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfinyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Basic Information
CAS
1644461-85-7
Multi CAS
No
Molecular Formula
C23H28F2N6O5S
Molecular Weight
538.600000
Exact Mass
538.180996
SMILES
CCCS(=O)C1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F
InChI
InChI=1S/C23H28F2N6O5S/c1-2-7-37(35)23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(36-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+,37?/m0/s1
InChIKey
DXFXDCXSENDSIK-LJCGIFJESA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
15
Fraction Csp3
0.57
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
4
Molar refractivity
128.3
TPSA
155.51
LogP / Solubility
WLOGP
1.03
MLOGP
0.95
XLogP3
0.6
Consensus LogP
0.86
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.27
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5
Customers Also Viewed
-
2-Bromo-6,9-diphenylcarbazole
- CAS RN: 1644466-58-9
- Product Code: starshine_CAS1644466-58-9
- Purity/Analytical method: >99.0%
-
Di-tert-butyl 1-(trifluoromethyl)hydrazine-1,2-dicarboxylate
- CAS RN: 1644529-01-0
- Product Code: SSC-071894
-
PVM/MA
- CAS RN: 1644545-52-7
- Product Code: starshine_CAS1644545-52-7
- Purity/Analytical method: >99.0%
-
methyl 6-(trifluoromethyl)pyrazine-2-carboxylate
- CAS RN: 1644548-81-1
- Product Code: SSC-071897
-
-
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
- CAS RN: 1644629-23-1
- Product Code: SSC-071904
![CAS 1644629-23-1 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1644629-23-1.gif)