![CAS 1809947-04-3 2-[[2-[[4-(Aminomethyl)phenyl]amino]-5-chloro-4-pyrimidinyl]amino]-N-methylbenzenesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1809947-04-3.gif)
CAS RN: 1809947-04-3
2-[[2-[[4-(Aminomethyl)phenyl]amino]-5-chloro-4-pyrimidinyl]amino]-N-methylbenzenesulfonamide
- Product code: SSC-082274
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1809947-04-3 / 2-[[2-[4-(aminomethyl)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
Basic Information
CAS
1809947-04-3
Multi CAS
No
Molecular Formula
C18H19ClN6O2S
Molecular Weight
418.900000
Exact Mass
418.097873
SMILES
CNS(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=CC=C(C=C3)CN
InChI
InChI=1S/C18H19ClN6O2S/c1-21-28(26,27)16-5-3-2-4-15(16)24-17-14(19)11-22-18(25-17)23-13-8-6-12(10-20)7-9-13/h2-9,11,21H,10,20H2,1H3,(H2,22,23,24,25)
InChIKey
BSNXRDSXROGABY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.11
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
4
Molar refractivity
110.63
TPSA
122.03
LogP / Solubility
WLOGP
2.98
MLOGP
2.65
XLogP3
3
Consensus LogP
2.88
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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