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Home Other Building Blocks 4-Ethyl-n-(3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl)-3-(2-(pyrazolo[1,5-a]pyrimidin-6-yl)ethynyl)benzamide

4-Ethyl-n-(3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl)-3-(2-(pyrazolo[1,5-a]pyrimidin-6-yl)ethynyl)benzamide

CAS No.:
1429617-90-2
Catalog Number:
AG01EB2E
Molecular Formula:
C30H29F3N6O
Molecular Weight:
546.5861
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
97%
1 week
United States
$53
- +
10mg
97%
1 week
United States
$205
- +
25mg
97%
1 week
United States
$394
- +
Product Description
Catalog Number:
AG01EB2E
Chemical Name:
4-Ethyl-n-(3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl)-3-(2-(pyrazolo[1,5-a]pyrimidin-6-yl)ethynyl)benzamide
CAS Number:
1429617-90-2
Molecular Formula:
C30H29F3N6O
Molecular Weight:
546.5861
MDL Number:
MFCD30185014
IUPAC Name:
4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
InChI:
InChI=1S/C30H29F3N6O/c1-3-23-6-7-25(16-24(23)5-4-21-18-34-28-8-9-35-39(28)20-21)29(40)36-27-15-22(14-26(17-27)30(31,32)33)19-38-12-10-37(2)11-13-38/h6-9,14-18,20H,3,10-13,19H2,1-2H3,(H,36,40)
InChI Key:
DDLPXZXBWGJRGK-UHFFFAOYSA-N
SMILES:
CCc1ccc(cc1C#Cc1cnc2n(c1)ncc2)C(=O)Nc1cc(CN2CCN(CC2)C)cc(c1)C(F)(F)F
Properties
Complexity:
925  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
546.235g/mol
Formal Charge:
0
Heavy Atom Count:
40  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
546.598g/mol
Monoisotopic Mass:
546.235g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
65.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5  
Literature
Title Journal
Small molecule discoidin domain receptor kinase inhibitors and potential medical applications. Journal of medicinal chemistry 20150423
Discovery and optimization of 3-(2-(Pyrazolo[1,5-a]pyrimidin-6-yl)ethynyl)benzamides as novel selective and orally bioavailable discoidin domain receptor 1 (DDR1) inhibitors. Journal of medicinal chemistry 20130425
Properties