![CAS 2326428-25-3 1-Piperidinecarboxylic acid, 4-[[5-methyl-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-, 1-[(2E)-4-(dimethylamino)-1-oxo-2-buten-1-yl]-3-pyrrolidinyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2326428-25-3.gif)
CAS RN: 2326428-25-3
1-Piperidinecarboxylic acid, 4-[[5-methyl-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-, 1-[(2E)-4-(dimethylamino)-1-oxo-2-buten-1-yl]-3-pyrrolidinyl ester
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS2326428-25-3
- Purity/Analytical Methods: >99.0%
2326428-25-3 / [1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
Basic Information
CAS
2326428-25-3
Multi CAS
No
Molecular Formula
C26H39N7O3
Molecular Weight
497.600000
Exact Mass
497.311438
SMILES
CC1=NC2=C(C=NN2C(=C1)NC3CCN(CC3)C(=O)OC4CCN(C4)C(=O)/C=C/CN(C)C)C(C)C
InChI
InChI=1S/C26H39N7O3/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5/h6-7,15-16,18,20-21,29H,8-14,17H2,1-5H3/b7-6+
InChIKey
GRDAHPJRLCTJNA-VOTSOKGWSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
139.19
TPSA
95.31
LogP / Solubility
WLOGP
2.89
MLOGP
2.58
XLogP3
2.6
Consensus LogP
2.69
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.7
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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