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CAS 2750001-23-9 (R)-4-((6-(4-(3-((2,5,7-Trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy)pyrrolidin-1-yl)phenyl)pyridazin-3-yl)methyl)morpholine molecular structure lightbox
CAS RN: 2750001-23-9

(R)-4-((6-(4-(3-((2,5,7-Trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy)pyrrolidin-1-yl)phenyl)pyridazin-3-yl)methyl)morpholine

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Batchno.20251219 100mg In stock Shanghai Inquiry
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2750001-23-9 / 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]morpholine

AZD0095 | 4-[(6-{4-[(3R)-3-({2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}oxy)pyrrolidin-1-yl]phenyl}pyridazin-3-yl)methyl]morpholine | CHEMBL5434099

Standard CAS: 2750001-23-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2750001-23-9
Multi CAS
Yes
Molecular Formula
C27H32N8O2
Molecular Weight
500.600000
Exact Mass
500.264822
SMILES
CC1=C(C(=NC2=NC(=NN12)C)C)OC3CCN(C3)C4=CC=C(C=C4)C5=NN=C(C=C5)CN6CCOCC6
InChI
InChI=1S/C27H32N8O2/c1-18-26(19(2)35-27(28-18)29-20(3)32-35)37-24-10-11-34(17-24)23-7-4-21(5-8-23)25-9-6-22(30-31-25)16-33-12-14-36-15-13-33/h4-9,24H,10-17H2,1-3H3/t24-/m1/s1
InChIKey
PHDAGSZQGNWGFE-XMMPIXPASA-N
Synonyms
AZD0095 4-[(6-{4-[(3R)-3-({2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}oxy)pyrrolidin-1-yl]phenyl}pyridazin-3-yl)methyl]morpholine CHEMBL5434099 (R)-4-((6-(4-(3-((2,5,7-Trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy)pyrrolidin-1-yl)phenyl)pyridazin-3-yl)methyl)morpholine 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)oxy]pyrrolidin-1-yl]phenyl]pyridazin-3-yl]methyl]morpholine

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
21
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
10
Molar refractivity
139.8
TPSA
93.8

LogP / Solubility

WLOGP
3
MLOGP
2.67
XLogP3
2.4
Consensus LogP
2.69
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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