CAS RN: 1062172-60-4
Compound 28
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1062172-60-4
- Purity/Analytical Methods: >99.0%
1062172-60-4 / methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
mTOR inhibitor WYE-28 | WYE-28 | 4-[6-[4-[[[[4-(hydroxymethyl)phenyl]amino]carbonyl]amino]phenyl]-4-(4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinecarboxylicacid,methylester
Basic Information
CAS
1062172-60-4
Multi CAS
No
Molecular Formula
C30H34N8O5
Molecular Weight
586.600000
Exact Mass
586.265216
SMILES
COC(=O)N1CCC(CC1)N2C3=C(C=N2)C(=NC(=N3)C4=CC=C(C=C4)NC(=O)NC5=CC=C(C=C5)CO)N6CCOCC6
InChI
InChI=1S/C30H34N8O5/c1-42-30(41)37-12-10-24(11-13-37)38-28-25(18-31-38)27(36-14-16-43-17-15-36)34-26(35-28)21-4-8-23(9-5-21)33-29(40)32-22-6-2-20(19-39)3-7-22/h2-9,18,24,39H,10-17,19H2,1H3,(H2,32,33,40)
InChIKey
DLIGFKRUAOAIBA-UHFFFAOYSA-N
Synonyms
mTOR inhibitor WYE-28
WYE-28
4-[6-[4-[[[[4-(hydroxymethyl)phenyl]amino]carbonyl]amino]phenyl]-4-(4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinecarboxylicacid,methylester
methyl 4-[6-[4-[[4-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
pyrazolo pyrimidine, 28
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
21
Fraction Csp3
0.37
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
3
Molar refractivity
161.05
TPSA
146.97
LogP / Solubility
WLOGP
3.87
MLOGP
3.45
XLogP3
2
Consensus LogP
3.11
Log S (ESOL)
-5.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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