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CAS 105565-56-8 alpha-(4-fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol molecular structure lightbox
CAS RN: 105565-56-8

alpha-(4-fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260520 25mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS105565-56-8
  • Purity/Analytical Methods: >99.0%
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105565-56-8 / 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol

Bmy-14802 | Bmy 14802 | 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol

Standard CAS: 105565-56-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105565-56-8
Multi CAS
Yes
Molecular Formula
C18H22F2N4O
Molecular Weight
348.400000
Exact Mass
348.176168
SMILES
C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=NC=C(C=N3)F
InChI
InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2
InChIKey
ZXUYYZPJUGQHLQ-UHFFFAOYSA-N
Synonyms
Bmy-14802 Bmy 14802 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol A5NB5G07JO 1-(4-fluorophenyl)-4-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)butan-1-ol

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
91.24
TPSA
52.49

LogP / Solubility

WLOGP
2.39
MLOGP
2.12
XLogP3
2.2
Consensus LogP
2.24
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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