![CAS 1626387-96-9 1-Piperazinecarboxylic acid, 2-methyl-, 4-[(3-chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl ester, (2R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1626387-96-9.gif)
CAS RN: 1626387-96-9
1-Piperazinecarboxylic acid, 2-methyl-, 4-[(3-chloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl ester, (2R)-
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.20251013 | 250mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1626387-96-9
- Purity/Analytical Methods: >99.0%
1626387-96-9 / [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate
Basic Information
CAS
1626387-96-9
Multi CAS
No
Molecular Formula
C21H21ClFN5O3
Molecular Weight
445.900000
Exact Mass
445.131695
SMILES
C[C@@H]1CNCCN1C(=O)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC
InChI
InChI=1S/C21H21ClFN5O3/c1-12-10-24-6-7-28(12)21(29)31-18-8-13-16(9-17(18)30-2)25-11-26-20(13)27-15-5-3-4-14(22)19(15)23/h3-5,8-9,11-12,24H,6-7,10H2,1-2H3,(H,25,26,27)/t12-/m1/s1
InChIKey
DTTLIAUCEWLOSF-GFCCVEGCSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
115.84
TPSA
88.61
LogP / Solubility
WLOGP
3.97
MLOGP
3.52
XLogP3
3.7
Consensus LogP
3.73
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.33
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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