chempirical

Bx-912

C20H23BrN8OCAS 702674-56-4471.36 g/mol

Open in Covalent MOL file
OHNNHNBrNNNHNHN
Aryl halideSecondary amine

Properties

Molecular formula
C20H23BrN8O
Molar mass
471.36 g/mol
Exact mass
470.1178 Da
logP
3.42Crippen estimate
Polar surface area
117.6 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
702674-56-4
SMILES
OC(=Nc1cccc(Nc2ncc(Br)c(=NCCc3cnc[nH]3)[nH]2)c1)N1CCCC1
InChIKey
DMMILYKXNCVKOJ-UHFFFAOYSA-N
InChI
InChI=1S/C20H23BrN8O/c21-17-12-24-19(28-18(17)23-7-6-16-11-22-13-25-16)26-14-4-3-5-15(10-14)27-20(30)29-8-1-2-9-29/h3-5,10-13H,1-2,6-9H2,(H,22,25)(H,27,30)(H2,23,24,26,28)

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Names and synonyms

4 names
  • 1-Pyrrolidinecarboxamide, N-[3-[[5-bromo-4-[[2-(1H-imidazol-5-yl)ethyl]amino]-2-pyrimidinyl]amino]phenyl]-
  • 1-Pyrrolidinecarboxamide, N-[3-[[5-bromo-4-[[2-(1H-imidazol-4-yl)ethyl]amino]-2-pyrimidinyl]amino]phenyl]-
  • N-[3-[[5-Bromo-4-[[2-(1H-imidazol-5-yl)ethyl]amino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide
  • BX 912

Work with Bx-912

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-[3-[[5-Iodo-4-[[3-[(2-thienylcarbonyl)amino]propyl]amino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide702675-74-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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