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CAS 1818217-55-8 4-((3-Chloro-2,4-difluorophenyl)amino)-7-methoxyquinazolin-6-ol molecular structure lightbox
CAS RN: 1818217-55-8

4-((3-Chloro-2,4-difluorophenyl)amino)-7-methoxyquinazolin-6-ol

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Batchno.20250707 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINC891271
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1818217-55-8 / 4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-ol

Standard CAS: 1818217-55-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1818217-55-8
Multi CAS
No
Molecular Formula
C15H10ClF2N3O2
Molecular Weight
337.710000
Exact Mass
337.042961
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=C(C=C3)F)Cl)F)O
InChI
InChI=1S/C15H10ClF2N3O2/c1-23-12-5-10-7(4-11(12)22)15(20-6-19-10)21-9-3-2-8(17)13(16)14(9)18/h2-6,22H,1H3,(H,19,20,21)
InChIKey
PEHIDGDETKVDSD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
82.41
TPSA
67.27

LogP / Solubility

WLOGP
4.02
MLOGP
3.55
XLogP3
3.9
Consensus LogP
3.82
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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