![CAS 2561529-96-0 1-Pyrrolidinepropanoic acid, 2-[[[7-(8-chloro-1-naphthalenyl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoro-1-oxo-2-propen-1-yl)-1-piperazinyl]-5,6,7,8- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2561529-96-0.gif)
CAS RN: 2561529-96-0
1-Pyrrolidinepropanoic acid, 2-[[[7-(8-chloro-1-naphthalenyl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoro-1-oxo-2-propen-1-yl)-1-piperazinyl]-5,6,7,8-
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.20250812 | 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2561529-96-0
- Purity/Analytical Methods: >99.0%
2561529-96-0 / 3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propanoic acid
Basic Information
CAS
2561529-96-0
Multi CAS
No
Molecular Formula
C34H37ClFN7O4
Molecular Weight
662.200000
Exact Mass
661.257959
SMILES
C=C(C(=O)N1CCN(C[C@@H]1CC#N)C2=NC(=NC3=C2CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)OC[C@@H]6CCCN6CCC(=O)O)F
InChI
InChI=1S/C34H37ClFN7O4/c1-22(36)33(46)43-18-17-42(19-24(43)10-13-37)32-26-11-15-41(29-9-3-6-23-5-2-8-27(35)31(23)29)20-28(26)38-34(39-32)47-21-25-7-4-14-40(25)16-12-30(44)45/h2-3,5-6,8-9,24-25H,1,4,7,10-12,14-21H2,(H,44,45)/t24-,25-/m0/s1
InChIKey
CWTHNCSWSDACRS-DQEYMECFSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
1
Molar refractivity
176.28
TPSA
126.13
LogP / Solubility
WLOGP
4.58
MLOGP
4.08
XLogP3
2.3
Consensus LogP
3.65
Log S (ESOL)
-6.42
Class (ESOL)
Insoluble
Log S (Ali)
-8.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.96
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)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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