![CAS 365996-86-7 tert-butyl 2-(methylthio)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/365996-86-7(2).gif)
CAS RN: 365996-86-7
tert-butyl 2-(methylthio)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
- Product code: SSC-143795
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 0.25g, 1g, 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
365996-86-7 / tert-butyl 2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
Basic Information
CAS
365996-86-7
Multi CAS
No
Molecular Formula
C12H17N3O2S
Molecular Weight
267.350000
Exact Mass
267.104148
InChI
InChI=1S/C12H17N3O2S/c1-12(2,3)17-11(16)15-6-8-5-13-10(18-4)14-9(8)7-15/h5H,6-7H2,1-4H3
InChIKey
WYPNWMDBICFBAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
69.29
TPSA
55.32
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
1.3
Consensus LogP
1.97
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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