6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)

C53H45BrClN13O2 — CID 158958772

About 6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)

6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine) (PubChem CID 158958772) has the molecular formula C53H45BrClN13O2 and a molecular weight of 1011.39 g/mol. Its IUPAC name is 6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine).

Molecular Properties

• Compound Name: 6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)
• PubChem CID: 158958772
• Molecular Formula: C53H45BrClN13O2
• Molecular Weight: 1011.39 g/mol
• Exact Mass: 1009.27
• IUPAC Name: 6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)
• SMILES: Clc1ccnc2ccc(Br)cc12.Nc1nnc(-c2ccc3nccc(N4CCOCC4)c3c2)c(-c2ccccc2)n1.Nc1nnc(-c2ccc3nccc(N4CCOCC4)c3c2)c(-c2ccccc2)n1
• InChI: InChI=1S/2C22H20N6O.C9H5BrClN/c2*23-22-25-20(15-4-2-1-3-5-15)21(26-27-22)16-6-7-18-17(14-16)19(8-9-24-18)28-10-12-29-13-11-28;10-6-1-2-9-7(5-6)8(11)3-4-12-9/h2*1-9,14H,10-13H2,(H2,23,25,27);1-5H
• InChIKey: JMISODKLFVOPEL-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 192.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.39
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)?

The IUPAC name of 6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine) (CID 158958772) is 6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine).

What is the SMILES notation for 6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)?

The canonical SMILES for 6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine) is Clc1ccnc2ccc(Br)cc12.Nc1nnc(-c2ccc3nccc(N4CCOCC4)c3c2)c(-c2ccccc2)n1.Nc1nnc(-c2ccc3nccc(N4CCOCC4)c3c2)c(-c2ccccc2)n1.

What is the InChIKey of 6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)?

The InChIKey is JMISODKLFVOPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20N6O.C9H5BrClN/c2*23-22-25-20(15-4-2-1-3-5-15)21(26-27-22)16-6-7-18-17(14-16)19(8-9-24-18)28-10-12-29-13-11-28;10-6-1-2-9-7(5-6)8(11)3-4-12-9/h2*1-9,14H,10-13H2,(H2,23,25,27);1-5H.

What are the key properties of 6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine)?

6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine) has a molecular weight of 1011.39 g/mol, XLogP of 10.00, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloroquinoline;bis(6-(4-morpholin-4-ylquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine) is sourced from PubChem (CID 158958772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).