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CAS 1062169-56-5 WYE-354 molecular structure lightbox
CAS RN: 1062169-56-5

WYE-354

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  • Product code: starshine_CAS1062169-56-5
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1062169-56-5 / methyl 4-[6-[4-(methoxycarbonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

WYE-354 | methyl 4-[6-[4-(methoxycarbonylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate | methyl 4-(6-(4-(methoxycarbonylamino)phenyl)-4-morpholin-4-ylpyrazolo(3,4-d)pyrimidin-1-yl)piperidine-1-carboxylate

Standard CAS: 1062169-56-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1062169-56-5
Multi CAS
No
Molecular Formula
C24H29N7O5
Molecular Weight
495.500000
Exact Mass
495.223017
SMILES
COC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)C(=O)OC)C(=N2)N5CCOCC5
InChI
InChI=1S/C24H29N7O5/c1-34-23(32)26-17-5-3-16(4-6-17)20-27-21(29-11-13-36-14-12-29)19-15-25-31(22(19)28-20)18-7-9-30(10-8-18)24(33)35-2/h3-6,15,18H,7-14H2,1-2H3,(H,26,32)
InChIKey
IMXHGCRIEAKIBU-UHFFFAOYSA-N
Synonyms
WYE-354 methyl 4-[6-[4-(methoxycarbonylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate methyl 4-(6-(4-(methoxycarbonylamino)phenyl)-4-morpholin-4-ylpyrazolo(3,4-d)pyrimidin-1-yl)piperidine-1-carboxylate RefChem:934266 methyl 4-(6-(4-((methoxycarbonyl)amino)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
15
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
1
Molar refractivity
132.07
TPSA
123.94

LogP / Solubility

WLOGP
2.91
MLOGP
2.6
XLogP3
1.9
Consensus LogP
2.47
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
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)
-3.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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