CAS RN: 1035638-91-5
PF-6274484
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- Product code: starshine_CAS1035638-91-5
- Purity/Analytical Methods: >99.0%
1035638-91-5 / N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide
PF-6274484 | N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]-2-propenamide | PF 6274484
Basic Information
CAS
1035638-91-5
Multi CAS
No
Molecular Formula
C18H14ClFN4O2
Molecular Weight
372.800000
Exact Mass
372.078932
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=C
InChI
InChI=1S/C18H14ClFN4O2/c1-3-17(25)24-15-7-11-14(8-16(15)26-2)21-9-22-18(11)23-10-4-5-13(20)12(19)6-10/h3-9H,1H2,2H3,(H,24,25)(H,21,22,23)
InChIKey
TUYDDIWQXWTNSW-UHFFFAOYSA-N
Synonyms
PF-6274484
N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]-2-propenamide
PF 6274484
N-(4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)acrylamide
CHEMBL3883534
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
99.61
TPSA
76.14
LogP / Solubility
WLOGP
4.3
MLOGP
3.8
XLogP3
3.9
Consensus LogP
4
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.25
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)
-1.94
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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