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1137476-98-2 | 3-Pyridinecarboxylic acid, 6-[(5-cyano-2-pyrazinyl)amino]-4-[(hexahydro-1H-azepin-4-yl)amino]-, methyl ester
CAS No: 1137476-98-2 Catalog No: AG0009KG MDL No:
Product Description
Catalog Number:
AG0009KG
Chemical Name:
3-Pyridinecarboxylic acid, 6-[(5-cyano-2-pyrazinyl)amino]-4-[(hexahydro-1H-azepin-4-yl)amino]-, methyl ester
CAS Number:
1137476-98-2
Molecular Formula:
C18H21N7O2
Molecular Weight:
367.4050
IUPAC Name:
methyl 4-(azepan-4-ylamino)-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate
InChI:
InChI=1S/C18H21N7O2/c1-27-18(26)14-10-23-16(25-17-11-21-13(8-19)9-22-17)7-15(14)24-12-3-2-5-20-6-4-12/h7,9-12,20H,2-6H2,1H3,(H2,22,23,24,25)
InChI Key:
LXXHCOPDPDBZCD-UHFFFAOYSA-N
SMILES:
N#Cc1ncc(nc1)Nc1ncc(c(c1)NC1CCNCCC1)C(=O)OC
Properties
Complexity:
537
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
367.176g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
367.413g/mol
Monoisotopic Mass:
367.176g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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