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CAS RN: 1353977-99-7
4-(6-DiethylaMino-pyriMidin-4-yl)-2-Methyl-piperazine-1-carboxylic acid tert-butyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260326 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1353977-99-7
- Purity/Analytical Methods: >99.0%
1353977-99-7 / tert-butyl 4-[6-(diethylamino)pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
Basic Information
CAS
1353977-99-7
Multi CAS
No
Molecular Formula
C18H31N5O2
Molecular Weight
349.500000
Exact Mass
349.247775
SMILES
CCN(CC)C1=NC=NC(=C1)N2CCN(C(C2)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C18H31N5O2/c1-7-21(8-2)15-11-16(20-13-19-15)22-9-10-23(14(3)12-22)17(24)25-18(4,5)6/h11,13-14H,7-10,12H2,1-6H3
InChIKey
KWPUVEIHGVCQNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
100.21
TPSA
61.8
LogP / Solubility
WLOGP
2.77
MLOGP
2.45
XLogP3
2.9
Consensus LogP
2.71
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
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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