CAS RN: 1133421-35-8
Alogliptin-d3
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250728 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1133421-35-8
- Purity/Analytical Methods: >99.0%
1133421-35-8 / 2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuteriomethyl)pyrimidin-1-yl]methyl]benzonitrile
DTXSID401115054 | 2-((6-(3-Amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl)benzonitrile | 2-[[6-(3-Amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile
Basic Information
CAS
1133421-35-8
Multi CAS
Yes
Molecular Formula
C18H21N5O2
Molecular Weight
342.400000
Exact Mass
342.188355
SMILES
[2H]C([2H])([2H])N1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N
InChI
InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1/i1D3
InChIKey
ZSBOMTDTBDDKMP-DDOHFVCQSA-N
Synonyms
DTXSID401115054
2-((6-(3-Amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl)benzonitrile
2-[[6-(3-Amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile
RefChem:1060550
DTXCID90224137
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
95.62
TPSA
97.05
LogP / Solubility
WLOGP
0.39
MLOGP
0.36
XLogP3
0.6
Consensus LogP
0.45
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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