![CAS 1626387-95-8 1,4-Piperazinedicarboxylic acid, 2-methyl-, 1-[4-[(3-chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl] 4-(1,1-dimethylethyl) ester, (2R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1626387-95-8.gif)
CAS RN: 1626387-95-8
1,4-Piperazinedicarboxylic acid, 2-methyl-, 1-[4-[(3-chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl] 4-(1,1-dimethylethyl) ester, (2R)-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251109 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1626387-95-8
- Purity/Analytical Methods: >99.0%
1626387-95-8 / 4-O-tert-butyl 1-O-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] 2-methylpiperazine-1,4-dicarboxylate
Basic Information
CAS
1626387-95-8
Multi CAS
No
Molecular Formula
C26H29ClFN5O5
Molecular Weight
546.000000
Exact Mass
545.184125
SMILES
CC1CN(CCN1C(=O)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC)C(=O)OC(C)(C)C
InChI
InChI=1S/C26H29ClFN5O5/c1-15-13-32(24(34)38-26(2,3)4)9-10-33(15)25(35)37-21-11-16-19(12-20(21)36-5)29-14-30-23(16)31-18-8-6-7-17(27)22(18)28/h6-8,11-12,14-15H,9-10,13H2,1-5H3,(H,29,30,31)
InChIKey
CKCKFPRCPYNNQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
16
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
140.78
TPSA
106.12
LogP / Solubility
WLOGP
5.61
MLOGP
4.98
XLogP3
5
Consensus LogP
5.2
Log S (ESOL)
-6.81
Class (ESOL)
Insoluble
Log S (Ali)
-8.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5
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