![CAS 2502155-77-1 1-Piperazinecarboxylic acid, 4-[7-(8-chloro-1-naphthalenyl)-5,6,7,8-tetrahydro-2-(methylsulfinyl)pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)-, phenylmethyl ester, (2S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2502155-77-1.gif)
CAS RN: 2502155-77-1
1-Piperazinecarboxylic acid, 4-[7-(8-chloro-1-naphthalenyl)-5,6,7,8-tetrahydro-2-(methylsulfinyl)pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)-, phenylmethyl ester, (2S)-
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.20251205 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2502155-77-1
- Purity/Analytical Methods: >99.0%
2502155-77-1 / benzyl 4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
Basic Information
CAS
2502155-77-1
Multi CAS
No
Molecular Formula
C32H31ClN6O3S
Molecular Weight
615.100000
Exact Mass
614.186688
SMILES
CS(=O)C1=NC2=C(CCN(C2)C3=CC=CC4=C3C(=CC=C4)Cl)C(=N1)N5CCN(C(C5)CC#N)C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C32H31ClN6O3S/c1-43(41)31-35-27-20-37(28-12-6-10-23-9-5-11-26(33)29(23)28)16-14-25(27)30(36-31)38-17-18-39(24(19-38)13-15-34)32(40)42-21-22-7-3-2-4-8-22/h2-12,24H,13-14,16-21H2,1H3
InChIKey
NCHILCUBSZKXPV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
22
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
167.64
TPSA
102.66
LogP / Solubility
WLOGP
5.32
MLOGP
4.74
XLogP3
4.6
Consensus LogP
4.89
Log S (ESOL)
-6.99
Class (ESOL)
Insoluble
Log S (Ali)
-8.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.8
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
6.5
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![CAS 2503307-87-5 1,3,2-Dioxaborolane, 2-[7-fluoro-8-[2-[tris(1-methylethyl)silyl]ethynyl]-1-naphthalenyl]-4,4,5,5-tetramethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2503307-87-5.gif)
