CAS RN: 2172617-16-0
YKL-06-062
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250817 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2172617-16-0
- Purity/Analytical Methods: >99.0%
2172617-16-0 / 1-cyclohexyl-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
Basic Information
CAS
2172617-16-0
Multi CAS
No
Molecular Formula
C31H39N7O
Molecular Weight
525.700000
Exact Mass
525.321609
SMILES
CC1=C(C(=CC=C1)C)N2CC3=CN=C(N=C3N(C2=O)C4CCCCC4)NC5=CC=C(C=C5)N6CCN(CC6)C
InChI
InChI=1S/C31H39N7O/c1-22-8-7-9-23(2)28(22)37-21-24-20-32-30(34-29(24)38(31(37)39)27-10-5-4-6-11-27)33-25-12-14-26(15-13-25)36-18-16-35(3)17-19-36/h7-9,12-15,20,27H,4-6,10-11,16-19,21H2,1-3H3,(H,32,33,34)
InChIKey
GFXPGVPPWWPDPV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
158.31
TPSA
67.84
LogP / Solubility
WLOGP
5.87
MLOGP
5.2
XLogP3
5.4
Consensus LogP
5.49
Log S (ESOL)
-6.81
Class (ESOL)
Insoluble
Log S (Ali)
-8.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.55
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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