CAS RN: 1429176-69-1
Mutant IDH1-IN-2
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250726 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1429176-69-1
- Purity/Analytical Methods: >99.0%
1429176-69-1 / (4S)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
Basic Information
CAS
1429176-69-1
Multi CAS
No
Molecular Formula
C24H31F2N5O2
Molecular Weight
459.500000
Exact Mass
459.244582
SMILES
C[C@@H](C1=CC=C(C=C1)CN2CCC(CC2)(F)F)NC3=NC=CC(=N3)N4[C@H](COC4=O)C(C)C
InChI
InChI=1S/C24H31F2N5O2/c1-16(2)20-15-33-23(32)31(20)21-8-11-27-22(29-21)28-17(3)19-6-4-18(5-7-19)14-30-12-9-24(25,26)10-13-30/h4-8,11,16-17,20H,9-10,12-15H2,1-3H3,(H,27,28,29)/t17-,20+/m0/s1
InChIKey
OCZCXJFDMAWAIM-FXAWDEMLSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
122.42
TPSA
70.59
LogP / Solubility
WLOGP
4.86
MLOGP
4.31
XLogP3
4.7
Consensus LogP
4.62
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.52
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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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![CAS 1429200-16-7 tert-butyl hexahydro-6-oxopyrrolo[1,2-a]pyrazine-2(1H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1429200-16-7.gif)