![CAS 2488788-52-7 Methanone, [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl](tetrahydro-4-methoxy-2H-pyran-4-yl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2488788-52-7.gif)
CAS RN: 2488788-52-7
Methanone, [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl](tetrahydro-4-methoxy-2H-pyran-4-yl)-
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2488788-52-7
- Purity/Analytical Methods: >99.0%
2488788-52-7 / [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
Basic Information
CAS
2488788-52-7
Multi CAS
No
Molecular Formula
C22H25ClF3N5O3
Molecular Weight
499.900000
Exact Mass
499.159802
SMILES
C[C@H](C1=CC(=CC(=C1)N)C(F)(F)F)NC2=NC(=NC3=C2CN(C3)C(=O)C4(CCOCC4)OC)Cl
InChI
InChI=1S/C22H25ClF3N5O3/c1-12(13-7-14(22(24,25)26)9-15(27)8-13)28-18-16-10-31(11-17(16)29-20(23)30-18)19(32)21(33-2)3-5-34-6-4-21/h7-9,12H,3-6,10-11,27H2,1-2H3,(H,28,29,30)/t12-/m1/s1
InChIKey
HOBOGRTXXDLZIB-GFCCVEGCSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
118.98
TPSA
102.6
LogP / Solubility
WLOGP
3.94
MLOGP
3.5
XLogP3
2.6
Consensus LogP
3.35
Log S (ESOL)
-5.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble
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)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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