CAS RN: 662164-09-2
(1-Phenyl-ethyl)-(2-piperazin-1-yl-quinazolin-4-yl)-amine
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS662164-09-2
- Purity/Analytical Methods: >99.0%
662164-09-2 / N-(1-phenylethyl)-2-piperazin-1-ylquinazolin-4-amine
Basic Information
CAS
662164-09-2
Multi CAS
No
Molecular Formula
C20H23N5
Molecular Weight
333.400000
Exact Mass
333.195346
InChI
InChI=1S/C20H23N5/c1-15(16-7-3-2-4-8-16)22-19-17-9-5-6-10-18(17)23-20(24-19)25-13-11-21-12-14-25/h2-10,15,21H,11-14H2,1H3,(H,22,23,24)
InChIKey
LOGWGZNWEWFTJV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
103.1
TPSA
53.08
LogP / Solubility
WLOGP
3.21
MLOGP
2.84
XLogP3
3.6
Consensus LogP
3.22
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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