![CAS 2206737-02-0 Pyrido[3,4-d]pyrimidine-7(6H)-carboxylic acid, 4-[(3S)-3-(cyanomethyl)-4-[(1,1-dimethylethoxy)carbonyl]-1-piperazinyl]-5,8-dihydro-2-(methylthio)-, phenylmethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2206737-02-0.gif)
CAS RN: 2206737-02-0
Pyrido[3,4-d]pyrimidine-7(6H)-carboxylic acid, 4-[(3S)-3-(cyanomethyl)-4-[(1,1-dimethylethoxy)carbonyl]-1-piperazinyl]-5,8-dihydro-2-(methylthio)-, phenylmethyl ester
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.20251023 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: SSC-106171
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 |
2206737-02-0 / benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
Basic Information
CAS
2206737-02-0
Multi CAS
No
Molecular Formula
C27H34N6O4S
Molecular Weight
538.700000
Exact Mass
538.236225
SMILES
CC(C)(C)OC(=O)N1CCN(C[C@@H]1CC#N)C2=NC(=NC3=C2CCN(C3)C(=O)OCC4=CC=CC=C4)SC
InChI
InChI=1S/C27H34N6O4S/c1-27(2,3)37-26(35)33-15-14-31(16-20(33)10-12-28)23-21-11-13-32(17-22(21)29-24(30-23)38-4)25(34)36-18-19-8-6-5-7-9-19/h5-9,20H,10-11,13-18H2,1-4H3/t20-/m0/s1
InChIKey
FKRHUBLULLIUQY-FQEVSTJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
5
H-bond acceptors
9
Molar refractivity
143.72
TPSA
111.89
LogP / Solubility
WLOGP
4.23
MLOGP
3.77
XLogP3
3.2
Consensus LogP
3.73
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.27
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
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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![CAS 2206737-06-4 2-Piperazineacetonitrile, 4-[7-(8-chloro-1-naphthalenyl)-5,6,7,8-tetrahydro-2-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]-, (2S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2206737-06-4.gif)
