![CAS 2158302-03-3 tert-butyl (S)-4-(4-((benzyloxy)carbonyl)-3-(cyanomethyl)piperazin-1-yl)-2-chloro-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2158302-03-3.png)
CAS RN: 2158302-03-3
tert-butyl (S)-4-(4-((benzyloxy)carbonyl)-3-(cyanomethyl)piperazin-1-yl)-2-chloro-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate
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.20250221 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2158302-03-3
- Purity/Analytical Methods: >99.0%
2158302-03-3 / tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
Basic Information
CAS
2158302-03-3
Multi CAS
No
Molecular Formula
C26H31ClN6O4
Molecular Weight
527.000000
Exact Mass
526.209531
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)N=C(N=C2N3CCN([C@H](C3)CC#N)C(=O)OCC4=CC=CC=C4)Cl
InChI
InChI=1S/C26H31ClN6O4/c1-26(2,3)37-24(34)32-12-10-20-21(16-32)29-23(27)30-22(20)31-13-14-33(19(15-31)9-11-28)25(35)36-17-18-7-5-4-6-8-18/h4-8,19H,9-10,12-17H2,1-3H3/t19-/m0/s1
InChIKey
JQUZQZQJBNBKER-IBGZPJMESA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
136.95
TPSA
111.89
LogP / Solubility
WLOGP
4.16
MLOGP
3.7
XLogP3
3.3
Consensus LogP
3.72
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
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)
-2.98
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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