![CAS 1640282-42-3 [1(2H),4′-Bipyridin]-2-one, 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-2′-[2-(1-hydroxy-1-methylethyl)-4-pyrimidinyl]-5′,6-dimethyl-, (2’S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1640282-42-3.gif)
CAS RN: 1640282-42-3
[1(2H),4′-Bipyridin]-2-one, 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-2′-[2-(1-hydroxy-1-methylethyl)-4-pyrimidinyl]-5′,6-dimethyl-, (2’S)-
Product Availability
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8 package records6 with current stock2 grade groups
- Product code: starshine_CAS1640282-42-3
- Purity/Analytical Methods: >99.0%
1640282-42-3 / 3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
Basic Information
CAS
1640282-42-3
Multi CAS
No
Molecular Formula
C25H22ClF2N5O3
Molecular Weight
513.900000
Exact Mass
513.137924
SMILES
CC1=CC(=C(C(=O)N1C2=CC(=NC=C2C)C3=NC(=NC=C3)C(C)(C)O)Cl)OCC4=C(C=C(C=N4)F)F
InChI
InChI=1S/C25H22ClF2N5O3/c1-13-10-30-18(17-5-6-29-24(32-17)25(3,4)35)9-20(13)33-14(2)7-21(22(26)23(33)34)36-12-19-16(28)8-15(27)11-31-19/h5-11,35H,12H2,1-4H3
InChIKey
FQPQMJULRZINPV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
129.07
TPSA
103.02
LogP / Solubility
WLOGP
4.44
MLOGP
3.94
XLogP3
2.5
Consensus LogP
3.63
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.41
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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