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1137475-22-9 | 2-Pyrazinecarbonitrile, 5-[[6-[(2-aminoethyl)amino]-4-pyrimidinyl]amino]-
CAS No: 1137475-22-9 Catalog No: AG0009IX MDL No:
Product Description
Catalog Number:
AG0009IX
Chemical Name:
2-Pyrazinecarbonitrile, 5-[[6-[(2-aminoethyl)amino]-4-pyrimidinyl]amino]-
CAS Number:
1137475-22-9
Molecular Formula:
C11H12N8
Molecular Weight:
256.2666
IUPAC Name:
5-[[6-(2-aminoethylamino)pyrimidin-4-yl]amino]pyrazine-2-carbonitrile
InChI:
InChI=1S/C11H12N8/c12-1-2-14-9-3-10(18-7-17-9)19-11-6-15-8(4-13)5-16-11/h3,5-7H,1-2,12H2,(H2,14,16,17,18,19)
InChI Key:
ABTXHYNTCSODLN-UHFFFAOYSA-N
SMILES:
NCCNc1ncnc(c1)Nc1cnc(cn1)C#N
Properties
Complexity:
313
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.118g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
256.273g/mol
Monoisotopic Mass:
256.118g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
Literature
| Title | Journal |
|---|---|
| Structure-guided evolution of potent and selective CHK1 inhibitors through scaffold morphing. | Journal of medicinal chemistry 20111222 |
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