CAS RN: 2068806-31-3
EGFR-HER2 Ex20Ins inhibitor 1a
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS2068806-31-3
- Purity/Analytical Methods: >99.0%
2068806-31-3 / (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate
Basic Information
CAS
2068806-31-3
Multi CAS
No
Molecular Formula
C25H22FN7O3
Molecular Weight
487.500000
Exact Mass
487.176816
SMILES
CN1C=C(C=N1)NC2=NC=CC(=N2)N(C3=CC=CC(=C3)NC(=O)C=C)C(=O)OCC4=CC=C(C=C4)F
InChI
InChI=1S/C25H22FN7O3/c1-3-23(34)29-19-5-4-6-21(13-19)33(25(35)36-16-17-7-9-18(26)10-8-17)22-11-12-27-24(31-22)30-20-14-28-32(2)15-20/h3-15H,1,16H2,2H3,(H,29,34)(H,27,30,31)
InChIKey
IFRXGTCPIGRGHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
23
Fraction Csp3
0.08
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
132.52
TPSA
114.27
LogP / Solubility
WLOGP
4.69
MLOGP
4.16
XLogP3
3.4
Consensus LogP
4.08
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.68
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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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![CAS 2070009-41-3 sodium:(E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2070009-41-3.png)
