CAS RN: 2016806-57-6
AZ13705339
Product Availability
Choose a grade to view its available package options.
9 package records8 with current stock2 grade groups
- Product code: starshine_CAS2016806-57-6
- Purity/Analytical Methods: >99.0%
2016806-57-6 / 2-[[N-[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(hydroxymethyl)-2-methylanilino]methyl]benzonitrile
Basic Information
CAS
2016806-57-6
Multi CAS
No
Molecular Formula
C33H36FN7O3S
Molecular Weight
629.700000
Exact Mass
629.258437
SMILES
CCS(=O)(=O)C1=C(C=CC(=C1)NC2=NC=C(C(=N2)N(CC3=CC=CC=C3C#N)C4=C(C=CC(=C4)CO)C)F)N5CCN(CC5)C
InChI
InChI=1S/C33H36FN7O3S/c1-4-45(43,44)31-18-27(11-12-29(31)40-15-13-39(3)14-16-40)37-33-36-20-28(34)32(38-33)41(21-26-8-6-5-7-25(26)19-35)30-17-24(22-42)10-9-23(30)2/h5-12,17-18,20,42H,4,13-16,21-22H2,1-3H3,(H,36,37,38)
InChIKey
WPFLVPJXKWCRQK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
24
Fraction Csp3
0.3
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
2
Molar refractivity
173.25
TPSA
125.69
LogP / Solubility
WLOGP
4.92
MLOGP
4.38
XLogP3
4.4
Consensus LogP
4.57
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-8.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.03
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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5
Customers Also Viewed
-
BMT-145027
- CAS RN: 2018282-44-3
- Product Code: starshine_CAS2018282-44-3
- Purity/Analytical method: >99.0%
-
4-tert-butyl 9-methyl 7-bromo-2,3-dihydrobenzo[f][1,4]oxazepine-4,9(5H)-dicarboxylate(WX142320)
- CAS RN: 2018300-50-8
- Product Code: SSC-095118
-
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyrimidine
- CAS RN: 2018362-18-8
- Product Code: SSC-095121
-
4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5(4H)-one
- CAS RN: 2019140-71-5
- Product Code: SSC-095152
-
DPAc-MPM
- CAS RN: 2019165-20-7
- Product Code: starshine_CAS2019165-20-7
- Purity/Analytical method: >99.0%
-
DPAc-PPM
- CAS RN: 2019165-21-8
- Product Code: starshine_CAS2019165-21-8
- Purity/Analytical method: >99.0%
![CAS 2018300-50-8 4-tert-butyl 9-methyl 7-bromo-2,3-dihydrobenzo[f][1,4]oxazepine-4,9(5H)-dicarboxylate(WX142320) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2018300-50-8.png)
![CAS 2018362-18-8 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2018362-18-8.png)
