![CAS 1415823-49-2 2-Propen-1-one, 1-[4-[[[6-amino-5-(4-phenoxyphenyl)-4-pyrimidinyl]amino]methyl]-4-fluoro-1-piperidinyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1415823-49-2.gif)
CAS RN: 1415823-49-2
2-Propen-1-one, 1-[4-[[[6-amino-5-(4-phenoxyphenyl)-4-pyrimidinyl]amino]methyl]-4-fluoro-1-piperidinyl]-
Product Availability
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6 package records0 with current stock1 grade group
- Product code: starshine_CAS1415823-49-2
- Purity/Analytical Methods: >99.0%
1415823-49-2 / 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]prop-2-en-1-one
Basic Information
CAS
1415823-49-2
Multi CAS
No
Molecular Formula
C25H26FN5O2
Molecular Weight
447.500000
Exact Mass
447.207053
SMILES
C=CC(=O)N1CCC(CC1)(CNC2=NC=NC(=C2C3=CC=C(C=C3)OC4=CC=CC=C4)N)F
InChI
InChI=1S/C25H26FN5O2/c1-2-21(32)31-14-12-25(26,13-15-31)16-28-24-22(23(27)29-17-30-24)18-8-10-20(11-9-18)33-19-6-4-3-5-7-19/h2-11,17H,1,12-16H2,(H3,27,28,29,30)
InChIKey
OXOXFDSEGFLWLU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
126.74
TPSA
93.37
LogP / Solubility
WLOGP
4.45
MLOGP
3.94
XLogP3
4.1
Consensus LogP
4.16
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29
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
3
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