CAS RN: 1633044-56-0
FIIN-2
Product Availability
Choose a grade to view its available package options.
5 package records2 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250706 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1633044-56-0
- Purity/Analytical Methods: >99.0%
1633044-56-0 / N-[4-[[3-(3,5-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
Basic Information
CAS
1633044-56-0
Multi CAS
No
Molecular Formula
C35H38N8O4
Molecular Weight
634.700000
Exact Mass
634.301602
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4CN(C(=O)N(C4=N3)CC5=CC=C(C=C5)NC(=O)C=C)C6=CC(=CC(=C6)OC)OC
InChI
InChI=1S/C35H38N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h5-13,18-21H,1,14-17,22-23H2,2-4H3,(H,37,44)(H,36,38,39)
InChIKey
DVBPRWJMHURKHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
2
Molar refractivity
184.04
TPSA
115.4
LogP / Solubility
WLOGP
5.26
MLOGP
4.68
XLogP3
4
Consensus LogP
4.65
Log S (ESOL)
-6.81
Class (ESOL)
Insoluble
Log S (Ali)
-8.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.35
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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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