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Home Other Building Blocks 1-[4-Amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone

1-[4-Amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone

CAS No.:
821794-92-7
Catalog Number:
AG00G26C
Molecular Formula:
C18H19FN4O2
Molecular Weight:
342.3675
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
2mg
99%
1 week
United States
$240
- +
5mg
99%
1 week
United States
$357
- +
10mg
99%
1 week
United States
$590
- +
25mg
99%
1 week
United States
$1123
- +
Product Description
Catalog Number:
AG00G26C
Chemical Name:
1-[4-Amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
CAS Number:
821794-92-7
Molecular Formula:
C18H19FN4O2
Molecular Weight:
342.3675
MDL Number:
MFCD22417081
IUPAC Name:
1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
InChI:
InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
InChI Key:
IKLGYJACVCXYIL-UHFFFAOYSA-N
SMILES:
OCCCn1c(C(=O)CF)c(c2c1ncnc2N)c1ccc(cc1)C
Properties
Complexity:
458  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.149g/mol
Formal Charge:
0
Heavy Atom Count:
25  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
342.374g/mol
Monoisotopic Mass:
342.149g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
94A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Literature
Title Journal
Irreversible protein kinase inhibitors: balancing the benefits and risks. Journal of medicinal chemistry 20120726
SHAFTS: a hybrid approach for 3D molecular similarity calculation. 2. Prospective case study in the discovery of diverse p90 ribosomal S6 protein kinase 2 inhibitors to suppress cell migration. Journal of medicinal chemistry 20110526
The selectivity of protein kinase inhibitors: a further update. The Biochemical journal 20071215
A clickable inhibitor reveals context-dependent autoactivation of p90 RSK. Nature chemical biology 20070301
Structural bioinformatics-based design of selective, irreversible kinase inhibitors. Science (New York, N.Y.) 20050527
Properties