CAS RN: 1268356-17-7
Nilotinib-d6
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251228 | 1mg | In stock | Inquiry |
- Product code: starshine_CAS1268356-17-7
- Purity/Analytical Methods: >99.0%
1268356-17-7 / 2,3,6-trideuterio-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide
Basic Information
CAS
1268356-17-7
Multi CAS
No
Molecular Formula
C28H22F3N7O
Molecular Weight
535.600000
Exact Mass
535.221453
SMILES
[2H]C1=C(C(=C(C(=C1C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)[2H])NC4=NC=CC(=N4)C5=CN=CC=C5)C([2H])([2H])[2H])[2H]
InChI
InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)/i1D3,5D,6D,10D
InChIKey
HHZIURLSWUIHRB-AGINCAKFSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
29
Fraction Csp3
0.11
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
140.98
TPSA
97.62
LogP / Solubility
WLOGP
6.36
MLOGP
5.63
XLogP3
4.9
Consensus LogP
5.63
Log S (ESOL)
-7.28
Class (ESOL)
Insoluble
Log S (Ali)
-8.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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