![CAS 949467-71-4 2,2′-[[4,8-Bis[bis(2-methylpropyl)amino]pyrimido[5,4-d]pyrimidine-2,6-diyl]diimino]bis-ethanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/949467-71-4.gif)
CAS RN: 949467-71-4
2,2′-[[4,8-Bis[bis(2-methylpropyl)amino]pyrimido[5,4-d]pyrimidine-2,6-diyl]diimino]bis-ethanol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251106 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS949467-71-4
- Purity/Analytical Methods: >99.0%
949467-71-4 / 2-[[4,8-bis[bis(2-methylpropyl)amino]-2-(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
Basic Information
CAS
949467-71-4
Multi CAS
No
Molecular Formula
C26H48N8O2
Molecular Weight
504.700000
Exact Mass
504.390023
InChI
InChI=1S/C26H48N8O2/c1-17(2)13-33(14-18(3)4)23-21-22(30-25(31-23)27-9-11-35)24(32-26(29-21)28-10-12-36)34(15-19(5)6)16-20(7)8/h17-20,35-36H,9-16H2,1-8H3,(H,27,30,31)(H,28,29,32)
InChIKey
KIZLZYHFIWWKIL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
10
Fraction Csp3
0.77
Rotatable bonds
16
H-bond acceptors
10
H-bond donors
4
Molar refractivity
150.06
TPSA
122.56
LogP / Solubility
WLOGP
3.47
MLOGP
3.09
XLogP3
5.4
Consensus LogP
3.99
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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