CAS RN: 1222104-37-1
DS 7423)
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS1222104-37-1
- Purity/Analytical Methods: >99.0%
1222104-37-1 / 1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone
Basic Information
CAS
1222104-37-1
Multi CAS
No
Molecular Formula
C22H27F3N10O2
Molecular Weight
520.500000
Exact Mass
520.227055
SMILES
C[C@@H]1CN(CCN1C(=O)C)C2=NC3=C(N2CC(F)(F)F)N=C(N=C3N4CCOCC4)C5=CN=C(N=C5)N
InChI
InChI=1S/C22H27F3N10O2/c1-13-11-33(3-4-34(13)14(2)36)21-29-16-18(32-5-7-37-8-6-32)30-17(15-9-27-20(26)28-10-15)31-19(16)35(21)12-22(23,24)25/h9-10,13H,3-8,11-12H2,1-2H3,(H2,26,27,28)/t13-/m1/s1
InChIKey
SOJJMSYMCLIQCZ-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
15
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
1
Molar refractivity
128.91
TPSA
131.42
LogP / Solubility
WLOGP
1.32
MLOGP
1.2
XLogP3
0.9
Consensus LogP
1.14
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.96
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5
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