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1000166-63-1 | 4-Pyridinecarboxamide, N-[2-(7-bromo-8,9-dihydro-5-oxo-9-pentyl-5H-1,2,4-triazolo[4,3-a]purin-3-yl)ethyl]-2-methyl-
CAS No: 1000166-63-1 Catalog No: AG0000A6 MDL No:
Product Description
Catalog Number:
AG0000A6
Chemical Name:
4-Pyridinecarboxamide, N-[2-(7-bromo-8,9-dihydro-5-oxo-9-pentyl-5H-1,2,4-triazolo[4,3-a]purin-3-yl)ethyl]-2-methyl-
CAS Number:
1000166-63-1
Molecular Formula:
C20H23BrN8O2
Molecular Weight:
487.3530
IUPAC Name:
N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2-methylpyridine-4-carboxamide
InChI:
InChI=1S/C20H23BrN8O2/c1-3-4-5-10-28-16-15(24-19(21)25-16)18(31)29-14(26-27-20(28)29)7-9-23-17(30)13-6-8-22-12(2)11-13/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,23,30)(H,24,25)
InChI Key:
DVTXVXBFUKVHBK-UHFFFAOYSA-N
SMILES:
CCCCCn1c2nnc(n2c(=O)c2c1[nH]c(n2)Br)CCNC(=O)c1ccnc(c1)C
Properties
Complexity:
655
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
486.113g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
487.362g/mol
Monoisotopic Mass:
486.113g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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