Bemcentinib

C30H34N8CAS 1037624-75-1506.66 g/mol

Open in Covalent MOL file
NNHNNNH2NNN
Primary amineSecondary amineTertiary amine

Properties

Molecular formula
C30H34N8
Molar mass
506.66 g/mol
Exact mass
506.2906 Da
logP
4.88Crippen estimate
Polar surface area
97.8 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
1037624-75-1
SMILES
C1CCN(C1)[C@H]2CCC3=C(CC2)C=C(C=C3)NC4=NN(C(=N4)N)C5=NN=C6C(=C5)CCCC7=CC=CC=C76
InChIKey
KXMZDGSRSGHMMK-VWLOTQADSA-N
InChI
InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1
Characterization data

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

[M + H]+
[M + H]+ Calcd for C30H35N8 507.2979
[M + Na]+
[M + Na]+ Calcd for C30H34N8Na 529.2799
[M − H]−
[M − H]− Calcd for C30H33N8 505.2834
Elemental analysis
Anal. Calcd for C30H34N8: C, 71.12; H, 6.76; N, 22.12.

Weigh it out

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Names and synonyms

7 names
  • Bgb 324
  • 1H-1,2,4-Triazole-3,5-diamine, 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7S)-6,7,8,9-tetrahydro-7-(1-pyrrolidinyl)-5H-benzocyclohepten-2-yl]-
  • 1-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7S)-6,7,8,9-tetrahydro-7-(1-pyrrolidinyl)-5H-benzocyclohepten-2-yl]-1H-1,2,4-triazole-3,5-diamine
  • R 428
  • 1-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7-(S)-pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-yl]-1H-1,2,4-triazole-3,5-diamine
  • 1H-1,2,4-Triazole-3,5-diamine 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[(7S)-6,7,8,9-tetrahydro-7-(1-pyrrolidinyl)-5H-benzocyclohepten-2-yl]-
  • 1-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-[7(S)-(1-pyrrolidinyl)-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl]-1H-1,2,4-triazole-3,5-diamine

Work with Bemcentinib

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

Elsewhere

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