![CAS 1004990-28-6 N-[[(3S)-3-AMINO-1-(5-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-3-PYRROLIDINYL]METHYL]-2,4-DIFLUORO-BENZAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1004990-28-6.gif)
CAS RN: 1004990-28-6
N-[[(3S)-3-AMINO-1-(5-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-3-PYRROLIDINYL]METHYL]-2,4-DIFLUORO-BENZAMIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260506 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1004990-28-6
- Purity/Analytical Methods: >99.0%
1004990-28-6 / N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
PF-AKT400 | akt inhibitor | AKT protein kinase inhibitor
Basic Information
CAS
1004990-28-6
Multi CAS
Yes
Molecular Formula
C20H22F2N6O
Molecular Weight
400.400000
Exact Mass
400.182316
SMILES
CCC1=CNC2=C1C(=NC=N2)N3CC[C@@](C3)(CNC(=O)C4=C(C=C(C=C4)F)F)N
InChI
InChI=1S/C20H22F2N6O/c1-2-12-8-24-17-16(12)18(27-11-26-17)28-6-5-20(23,10-28)9-25-19(29)14-4-3-13(21)7-15(14)22/h3-4,7-8,11H,2,5-6,9-10,23H2,1H3,(H,25,29)(H,24,26,27)/t20-/m0/s1
InChIKey
MOZRQQTUYAYCQT-FQEVSTJZSA-N
Synonyms
PF-AKT400
akt inhibitor
AKT protein kinase inhibitor
AKT-0286
(S)-N-[[3-Amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
105.71
TPSA
99.93
LogP / Solubility
WLOGP
2.14
MLOGP
1.9
XLogP3
2.2
Consensus LogP
2.08
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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
No
Log Kp (skin permeation)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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