![CAS 199655-36-2 3-(2-Chlorophenyl)-2-[2-[6-[(diethylamino)methyl]-2-pyridinyl]ethenyl]-6-fluoro-4(3H)-quinazolinonehydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/199655-36-2.gif)
CAS RN: 199655-36-2
3-(2-Chlorophenyl)-2-[2-[6-[(diethylamino)methyl]-2-pyridinyl]ethenyl]-6-fluoro-4(3H)-quinazolinonehydrochloride
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS199655-36-2
- Purity/Analytical Methods: >99.0%
199655-36-2 / 3-(2-chlorophenyl)-2-[(E)-2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
Basic Information
CAS
199655-36-2
Multi CAS
No
Molecular Formula
C26H24ClFN4O
Molecular Weight
462.900000
Exact Mass
462.162267
SMILES
CCN(CC)CC1=NC(=CC=C1)/C=C/C2=NC3=C(C=C(C=C3)F)C(=O)N2C4=CC=CC=C4Cl
InChI
InChI=1S/C26H24ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-16H,3-4,17H2,1-2H3/b15-13+
InChIKey
HYHNPUGUPISSQO-FYWRMAATSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
22
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
132.1
TPSA
51.02
LogP / Solubility
WLOGP
5.59
MLOGP
4.95
XLogP3
4.8
Consensus LogP
5.11
Log S (ESOL)
-6.26
Class (ESOL)
Insoluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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