CAS RN: 2369981-71-3
CDK9-IN-7
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260615 | 5mg / 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2369981-71-3
- Purity/Analytical Methods: >99.0%
2369981-71-3 / 7-cyclopentyl-2-[4-(8-isothiocyanatooctanoylamino)anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
Basic Information
CAS
2369981-71-3
Multi CAS
No
Molecular Formula
C29H37N7O2S
Molecular Weight
547.700000
Exact Mass
547.272945
SMILES
CN(C)C(=O)C1=CC2=CN=C(N=C2N1C3CCCC3)NC4=CC=C(C=C4)NC(=O)CCCCCCCN=C=S
InChI
InChI=1S/C29H37N7O2S/c1-35(2)28(38)25-18-21-19-31-29(34-27(21)36(25)24-10-7-8-11-24)33-23-15-13-22(14-16-23)32-26(37)12-6-4-3-5-9-17-30-20-39/h13-16,18-19,24H,3-12,17H2,1-2H3,(H,32,37)(H,31,33,34)
InChIKey
LLMKBTGLZJIAMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
15
Fraction Csp3
0.48
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
2
Molar refractivity
159
TPSA
104.51
LogP / Solubility
WLOGP
6.37
MLOGP
5.65
XLogP3
6.1
Consensus LogP
6.04
Log S (ESOL)
-6.68
Class (ESOL)
Insoluble
Log S (Ali)
-8.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.07
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)
-1.54
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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