CAS RN: 871357-89-0
AS703569
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250501 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS871357-89-0
- Purity/Analytical Methods: >99.0%
871357-89-0 / (1S,2S,3R,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
Basic Information
CAS
871357-89-0
Multi CAS
Yes
Molecular Formula
C24FH30N7O
Molecular Weight
451.500000
Exact Mass
451.249587
InChI
InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/t15-,16+,20+,21-/m1/s1
InChIKey
KSOVGRCOLZZTPF-QMKUDKLTSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
126.99
TPSA
99.41
LogP / Solubility
WLOGP
2.51
MLOGP
2.24
XLogP3
3.2
Consensus LogP
2.65
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
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
Yes
Log Kp (skin permeation)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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