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1137475-21-8 | 2-Pyrazinecarbonitrile, 5-[[6-[4-(aminomethyl)-1-piperidinyl]-4-pyrimidinyl]amino]-
CAS No: 1137475-21-8 Catalog No: AG0009IY MDL No:
Product Description
Catalog Number:
AG0009IY
Chemical Name:
2-Pyrazinecarbonitrile, 5-[[6-[4-(aminomethyl)-1-piperidinyl]-4-pyrimidinyl]amino]-
CAS Number:
1137475-21-8
Molecular Formula:
C15H18N8
Molecular Weight:
310.3570
IUPAC Name:
5-[[6-[4-(aminomethyl)piperidin-1-yl]pyrimidin-4-yl]amino]pyrazine-2-carbonitrile
InChI:
InChI=1S/C15H18N8/c16-6-11-1-3-23(4-2-11)15-5-13(20-10-21-15)22-14-9-18-12(7-17)8-19-14/h5,8-11H,1-4,6,16H2,(H,19,20,21,22)
InChI Key:
XSMZSVRRTXHVRW-UHFFFAOYSA-N
SMILES:
NCC1CCN(CC1)c1ncnc(c1)Nc1ncc(nc1)C#N
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.165g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
310.365g/mol
Monoisotopic Mass:
310.165g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
Literature
| Title | Journal |
|---|---|
| Structure-guided evolution of potent and selective CHK1 inhibitors through scaffold morphing. | Journal of medicinal chemistry 20111222 |
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