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CAS 1315330-17-6 3-(6,7-dimethoxyquinazolin-4-yloxy)-N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methylbenzamide molecular structure lightbox
CAS RN: 1315330-17-6

3-(6,7-dimethoxyquinazolin-4-yloxy)-N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methylbenzamide

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7 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251005 100mg Out of stock Inquiry
Batchno.20260323 10mg In stock Shanghai Inquiry
Batchno.20260312 1mg In stock Shanghai Inquiry
Batchno.20260527 250mg Out of stock Inquiry
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  • Product code: starshine_CAS1315330-17-6
  • Purity/Analytical Methods: >99.0%
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1315330-17-6 / 3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

Standard CAS: 1315330-17-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1315330-17-6
Multi CAS
No
Molecular Formula
C32H34F3N5O4
Molecular Weight
609.600000
Exact Mass
609.256289
SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=NC=NC5=CC(=C(C=C54)OC)OC)C(F)(F)F
InChI
InChI=1S/C32H34F3N5O4/c1-5-39-10-12-40(13-11-39)18-22-8-9-23(15-25(22)32(33,34)35)38-30(41)21-7-6-20(2)27(14-21)44-31-24-16-28(42-3)29(43-4)17-26(24)36-19-37-31/h6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,38,41)
InChIKey
AMHWQBGAKJESFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
22
Fraction Csp3
0.34
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
1
Molar refractivity
160.68
TPSA
89.05

LogP / Solubility

WLOGP
6.16
MLOGP
5.47
XLogP3
5.4
Consensus LogP
5.68
Log S (ESOL)
-7.27
Class (ESOL)
Insoluble
Log S (Ali)
-9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.81
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)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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