![CAS 1116571-01-7 1-PiperazinecarboxiMidaMide, N’-(3-broMophenyl)-N-cyano-2-Methyl-4-(5-Methyl-7H-pyrrolo[2,3-d]pyriMidin-4-yl)-, (2S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1116571-01-7.gif)
CAS RN: 1116571-01-7
1-PiperazinecarboxiMidaMide, N’-(3-broMophenyl)-N-cyano-2-Methyl-4-(5-Methyl-7H-pyrrolo[2,3-d]pyriMidin-4-yl)-, (2S)-
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250317 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20250216 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20250614 | 1g | Out of stock | Inquiry | ||
| Batchno.20250302 | 250mg | In stock | Shanghai | Inquiry | |
| Batchno.20250202 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250706 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1116571-01-7
- Purity/Analytical Methods: >99.0%
1116571-01-7 / (2S)-N'-(3-bromophenyl)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
Lim kinase 2 inhibitor | LIMK-IN-22j | LIMK-IN-1
Basic Information
CAS
1116571-01-7
Multi CAS
Yes
Molecular Formula
C20H21BrN8
Molecular Weight
453.300000
Exact Mass
452.107260
SMILES
C[C@H]1CN(CCN1C(=NC2=CC(=CC=C2)Br)NC#N)C3=NC=NC4=C3C(=CN4)C
InChI
InChI=1S/C20H21BrN8/c1-13-9-23-18-17(13)19(26-12-25-18)28-6-7-29(14(2)10-28)20(24-11-22)27-16-5-3-4-15(21)8-16/h3-5,8-9,12,14H,6-7,10H2,1-2H3,(H,24,27)(H,23,25,26)/t14-/m0/s1
InChIKey
KSECQYDNQYAZMQ-AWEZNQCLSA-N
Synonyms
Lim kinase 2 inhibitor
LIMK-IN-22j
LIMK-IN-1
(S)-N-(3-bromophenyl)-N'-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
CHEMBL570126
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
116.99
TPSA
96.23
LogP / Solubility
WLOGP
3.3
MLOGP
2.93
XLogP3
3.6
Consensus LogP
3.28
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
Class (SILICOS-IT)
Slightly soluble
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)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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