![CAS 1245319-54-3 4-(5-Amino-2-pyridin-3-yl-thiazolo[5,4-d]pyrimidin-7-yl)-piperazine-1-carboxylic acid p-tolylamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1245319-54-3.gif)
CAS RN: 1245319-54-3
4-(5-Amino-2-pyridin-3-yl-thiazolo[5,4-d]pyrimidin-7-yl)-piperazine-1-carboxylic acid p-tolylamide
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1245319-54-3
- Purity/Analytical Methods: >99.0%
1245319-54-3 / 4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
Basic Information
CAS
1245319-54-3
Multi CAS
No
Molecular Formula
C22H22N8OS
Molecular Weight
446.500000
Exact Mass
446.163729
SMILES
CC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=C4C(=NC(=N3)N)SC(=N4)C5=CN=CC=C5
InChI
InChI=1S/C22H22N8OS/c1-14-4-6-16(7-5-14)25-22(31)30-11-9-29(10-12-30)18-17-20(28-21(23)27-18)32-19(26-17)15-3-2-8-24-13-15/h2-8,13H,9-12H2,1H3,(H,25,31)(H2,23,27,28)
InChIKey
UWTRKIJAGTTXNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
21
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
2
Molar refractivity
126.84
TPSA
113.16
LogP / Solubility
WLOGP
3.39
MLOGP
3.02
XLogP3
2.7
Consensus LogP
3.04
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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