Bx-912

C20H23BrN8OCAS 702674-56-4471.36 g/mol

Open in Covalent MOL file
NOHNNHNNNHNNHBr
Aryl halideSecondary amineUrea

Properties

Molecular formula
C20H23BrN8O
Molar mass
471.36 g/mol
Exact mass
470.1178 Da
logP
3.99Crippen estimate
Polar surface area
110.9 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
7

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
702674-56-4
SMILES
C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCC4=CN=CN4)Br
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)
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C20H24BrN8O 471.1251
[M + Na]+
[M + Na]+ Calcd for C20H23BrN8NaO 493.1070
[M − H]−
[M − H]− Calcd for C20H22BrN8O 469.1105
Elemental analysis
Anal. Calcd for C20H23BrN8O: C, 50.96; H, 4.92; N, 23.77.

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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-pyrrolidinecarboxamide702675-74-949 % similar Spebrutinib1202757-89-832 % similar Rociletinib1374640-70-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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