![CAS 501693-48-7 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/501693-48-7.gif)
CAS RN: 501693-48-7
1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS501693-48-7
- Purity/Analytical Methods: >99.0%
501693-48-7 / 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Basic Information
CAS
501693-48-7
Multi CAS
Yes
Molecular Formula
C20F4H13N5O2
Molecular Weight
431.300000
Exact Mass
431.100537
InChI
InChI=1S/C20H13F4N5O2/c21-14-6-3-11(20(22,23)24)7-15(14)29-19(30)28-12-4-1-10(2-5-12)13-8-31-18-16(13)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30)
InChIKey
KNDPXYAMINMLED-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
21
Fraction Csp3
0.05
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
105.7
TPSA
106.07
LogP / Solubility
WLOGP
5.27
MLOGP
4.67
XLogP3
3.8
Consensus LogP
4.58
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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