CAS RN: 2140301-96-6
PF-06700841-TsOH
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250322 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2140301-96-6
- Purity/Analytical Methods: >99.0%
2140301-96-6 / [(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;4-methylbenzenesulfonic acid
Basic Information
CAS
2140301-96-6
Multi CAS
No
Molecular Formula
C25H29F2N7O4S
Molecular Weight
561.600000
Exact Mass
561.196980
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CN1C=C(C=N1)NC2=NC=CC(=N2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F
InChI
InChI=1S/C18H21F2N7O.C7H8O3S/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24);2-5H,1H3,(H,8,9,10)/t12-,13+,14-;/m0./s1
InChIKey
FAKGOYNHHHOTEN-VDTKTRGNSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
17
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
2
Molar refractivity
138.44
TPSA
133.55
LogP / Solubility
WLOGP
3.03
MLOGP
2.71
XLogP3
3.03
Consensus LogP
2.92
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-3.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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