1-{3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl}-N3-[(7S)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1H-1,2,4-triazole-3,5-diamine

• ChemBase ID: 312806
• Molecular Formular: C30H34N8
• Molecular Mass: 506.64456
• Monoisotopic Mass: 506.29064313
• SMILES: c1(nc(n(n1)c1nnc2c(c1)CCCc1c2cccc1)N)Nc1cc2c(cc1)CC[C@@H](CC2)N1CCCC1
• Canonical SMILES: Nc1nc(nn1c1nnc2c(c1)CCCc1c2cccc1)Nc1ccc2c(c1)CC[C@H](CC2)N1CCCC1
• 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
• InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,4-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl}-N3-[(7S)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1H-1,2,4-triazole-3,5-diamine
• IUPAC Traditional name: 1-{3,4-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl}-N3-[(7S)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1,2,4-triazole-3,5-diamine
• Synonyms: R428 (BGB324)

Database IDs

• CAS Number: 1037624-75-1

CALCULATED PROPERTIES

• Acid pKa: 11.761237
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.9178884
• LogD (pH = 7.4): 3.3958142
• Log P: 6.1964226
• Molar Refractivity: 154.8855 cm^3
• Polarizability: 58.026623 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base