CAS RN: 2307249-33-6
BAY-885
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251108 | 5mg / 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2307249-33-6
- Purity/Analytical Methods: >99.0%
2307249-33-6 / [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
Basic Information
CAS
2307249-33-6
Multi CAS
No
Molecular Formula
C25H28F3N7O2
Molecular Weight
515.500000
Exact Mass
515.225658
SMILES
CN1CCN(CC1)C2=CC3=C(C(=NC=N3)C4CCN(CC4)C(=O)C5=C(C=C(C=C5)OC(F)(F)F)N)N=C2
InChI
InChI=1S/C25H28F3N7O2/c1-33-8-10-34(11-9-33)17-12-21-23(30-14-17)22(32-15-31-21)16-4-6-35(7-5-16)24(36)19-3-2-18(13-20(19)29)37-25(26,27)28/h2-3,12-16H,4-11,29H2,1H3
InChIKey
QXURFIGBRGWPQD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
132.46
TPSA
100.71
LogP / Solubility
WLOGP
3.28
MLOGP
2.92
XLogP3
3.3
Consensus LogP
3.17
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.54
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
5
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