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1286739-19-2 | Pyrido[2,3-d]pyrimidin-7(8H)-one, 6-[2-chloro-4-(5-thiazolyl)phenyl]-8-ethyl-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-
CAS No: 1286739-19-2 Catalog No: AG000YA0 MDL No:MFCD25976723
Product Description
Catalog Number:
AG000YA0
Chemical Name:
Pyrido[2,3-d]pyrimidin-7(8H)-one, 6-[2-chloro-4-(5-thiazolyl)phenyl]-8-ethyl-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-
CAS Number:
1286739-19-2
Molecular Formula:
C29H28ClN7OS
Molecular Weight:
558.0969
MDL Number:
MFCD25976723
IUPAC Name:
6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
InChI:
InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
InChI Key:
DHUJCQOUWQMVCG-UHFFFAOYSA-N
SMILES:
CCn1c2nc(ncc2cc(c1=O)c1ccc(cc1Cl)c1cncs1)Nc1ccc(cc1)N1CCN(CC1)C
Properties
Complexity:
878
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
557.176g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
558.101g/mol
Monoisotopic Mass:
557.176g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
Literature
| Title | Journal |
|---|---|
| Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor. | ACS medicinal chemistry letters 20150709 |
| FRAX597, a small molecule inhibitor of the p21-activated kinases, inhibits tumorigenesis of neurofibromatosis type 2 (NF2)-associated Schwannomas. | The Journal of biological chemistry 20131004 |
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