![CAS 2682003-36-5 2-Propen-1-one, 1-[4-[8-[[3-methyl-4-[(1-methyl-1H-benzimidazol-5-yl)oxy]phenyl]amino]pyrimido[5,4-d]pyrimidin-2-yl]-1-piperazinyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2682003-36-5.gif)
CAS RN: 2682003-36-5
2-Propen-1-one, 1-[4-[8-[[3-methyl-4-[(1-methyl-1H-benzimidazol-5-yl)oxy]phenyl]amino]pyrimido[5,4-d]pyrimidin-2-yl]-1-piperazinyl]-
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250722 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250505 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20251216 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250708 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250803 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250825 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2682003-36-5
- Purity/Analytical Methods: >99.0%
2682003-36-5 / 1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
Basic Information
CAS
2682003-36-5
Multi CAS
No
Molecular Formula
C28H27N9O2
Molecular Weight
521.600000
Exact Mass
521.228771
SMILES
CC1=C(C=CC(=C1)NC2=NC=NC3=CN=C(N=C32)N4CCN(CC4)C(=O)C=C)OC5=CC6=C(C=C5)N(C=N6)C
InChI
InChI=1S/C28H27N9O2/c1-4-25(38)36-9-11-37(12-10-36)28-29-15-22-26(34-28)27(31-16-30-22)33-19-5-8-24(18(2)13-19)39-20-6-7-23-21(14-20)32-17-35(23)3/h4-8,13-17H,1,9-12H2,2-3H3,(H,30,31,33)
InChIKey
JKBYBPNRTMHEGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
25
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
1
Molar refractivity
149.37
TPSA
114.19
LogP / Solubility
WLOGP
3.99
MLOGP
3.55
XLogP3
3.5
Consensus LogP
3.68
Log S (ESOL)
-5.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.07
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
5.5
Customers Also Viewed
-
![CAS 2682097-06-7 3-Oxabicyclo[3.1.0]hexane-1-methanamine, hydrochloride (1:1), (1R,5S)- molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
3-Oxabicyclo[3.1.0]hexane-1-methanamine, hydrochloride (1:1), (1R,5S)-
- CAS RN: 2682097-06-7
- Product Code: SSC-125103
-
2-Thiazoleethanol, β-amino-, hydrochloride (1:2), (βS)-
- CAS RN: 2682097-11-4
- Product Code: starshine_CAS2682097-11-4
- Purity/Analytical method: >99.0%
-
(S)-1-(2-Chloro-4-methylphenyl)ethan-1-amine hydrochloride
- CAS RN: 2682097-28-3
- Product Code: starshine_CAS2682097-28-3
- Purity/Analytical method: >99.0%
-
(S)-2-((S)-2-Amino-5-guanidinopentanamido)-5-guanidinopentanoic acid trifluoroacetate
- CAS RN: 2682097-30-7
- Product Code: starshine_CAS2682097-30-7
- Purity/Analytical method: >99.0%
-
INDEX NAME NOT YET ASSIGNED
- CAS RN: 2682097-49-8
- Product Code: starshine_CAS2682097-49-8
- Purity/Analytical method: >99.0%
-
(R)-2-Aminonon-8-enoic acid hydrochloride
- CAS RN: 2682097-51-2
- Product Code: starshine_CAS2682097-51-2
- Purity/Analytical method: >99.0%
![CAS 2682097-06-7 3-Oxabicyclo[3.1.0]hexane-1-methanamine, hydrochloride (1:1), (1R,5S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2682097-06-7.gif)
