3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine

C52H59BrCl2F2N14 — CID 159383156

About 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine

3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine (PubChem CID 159383156) has the molecular formula C52H59BrCl2F2N14 and a molecular weight of 1068.95 g/mol. Its IUPAC name is 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine.

Molecular Properties

• Compound Name: 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine
• PubChem CID: 159383156
• Molecular Formula: C52H59BrCl2F2N14
• Molecular Weight: 1068.95 g/mol
• Exact Mass: 1066.36
• IUPAC Name: 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine
• SMILES: CC(C)N1CCN(CCN)CC1.CC(C)N1CCN(CCNc2cnc3ccc(-c4n[nH]nc4-c4cc(Cl)ccc4F)cc3c2)CC1.Fc1ccc(Cl)cc1-c1n[nH]nc1-c1ccc2ncc(Br)cc2c1
• InChI: InChI=1S/C26H29ClFN7.C17H9BrClFN4.C9H21N3/c1-17(2)35-11-9-34(10-12-35)8-7-29-21-14-19-13-18(3-6-24(19)30-16-21)25-26(32-33-31-25)22-15-20(27)4-5-23(22)28;18-11-6-10-5-9(1-4-15(10)21-8-11)16-17(23-24-22-16)13-7-12(19)2-3-14(13)20;1-9(2)12-7-5-11(4-3-10)6-8-12/h3-6,13-17,29H,7-12H2,1-2H3,(H,31,32,33);1-8H,(H,22,23,24);9H,3-8,10H2,1-2H3
• InChIKey: LLDYRBMCDIUGGU-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.95
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine?

The IUPAC name of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine (CID 159383156) is 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine.

What is the SMILES notation for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine?

The canonical SMILES for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine is CC(C)N1CCN(CCN)CC1.CC(C)N1CCN(CCNc2cnc3ccc(-c4n[nH]nc4-c4cc(Cl)ccc4F)cc3c2)CC1.Fc1ccc(Cl)cc1-c1n[nH]nc1-c1ccc2ncc(Br)cc2c1.

What is the InChIKey of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine?

The InChIKey is LLDYRBMCDIUGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN7.C17H9BrClFN4.C9H21N3/c1-17(2)35-11-9-34(10-12-35)8-7-29-21-14-19-13-18(3-6-24(19)30-16-21)25-26(32-33-31-25)22-15-20(27)4-5-23(22)28;18-11-6-10-5-9(1-4-15(10)21-8-11)16-17(23-24-22-16)13-7-12(19)2-3-14(13)20;1-9(2)12-7-5-11(4-3-10)6-8-12/h3-6,13-17,29H,7-12H2,1-2H3,(H,31,32,33);1-8H,(H,22,23,24);9H,3-8,10H2,1-2H3.

What are the key properties of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine?

3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine has a molecular weight of 1068.95 g/mol, XLogP of 10.13, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 159383156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).