CAS RN: 1626387-81-2
1626387-81-2
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS1626387-81-2
- Purity/Analytical Methods: >99.0%
1626387-81-2 / [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate;hydrochloride
Basic Information
CAS
1626387-81-2
Multi CAS
No
Molecular Formula
C22H24Cl2FN5O3
Molecular Weight
496.400000
Exact Mass
495.124023
SMILES
C[C@@H]1CN(CCN1C(=O)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC)C.Cl
InChI
InChI=1S/C22H23ClFN5O3.ClH/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24;/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27);1H/t13-;/m1./s1
InChIKey
IFVBAZHARMVMRV-BTQNPOSSSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
127.72
TPSA
79.82
LogP / Solubility
WLOGP
4.73
MLOGP
4.2
XLogP3
4.73
Consensus LogP
4.55
Log S (ESOL)
-5.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.29
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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