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

C59H69BrCl2F2N12O — CID 157347113

About 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-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-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine (PubChem CID 157347113) has the molecular formula C59H69BrCl2F2N12O and a molecular weight of 1151.09 g/mol. Its IUPAC name is 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-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-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine
• PubChem CID: 157347113
• Molecular Formula: C59H69BrCl2F2N12O
• Molecular Weight: 1151.09 g/mol
• Exact Mass: 1148.42
• IUPAC Name: 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-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(-c4cn[nH]c4-c4cc(Cl)ccc4F)cc3c2)CC1.Fc1ccc(Cl)cc1-c1nn(C2CCCCO2)cc1-c1ccc2ncc(Br)cc2c1
• InChI: InChI=1S/C27H30ClFN6.C23H18BrClFN3O.C9H21N3/c1-18(2)35-11-9-34(10-12-35)8-7-30-22-14-20-13-19(3-6-26(20)31-16-22)24-17-32-33-27(24)23-15-21(28)4-5-25(23)29;24-16-10-15-9-14(4-7-21(15)27-12-16)19-13-29(22-3-1-2-8-30-22)28-23(19)18-11-17(25)5-6-20(18)26;1-9(2)12-7-5-11(4-3-10)6-8-12/h3-6,13-18,30H,7-12H2,1-2H3,(H,32,33);4-7,9-13,22H,1-3,8H2;9H,3-8,10H2,1-2H3
• InChIKey: BHCGZFUHKOKJAQ-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 132.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.09
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-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-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine (CID 157347113) is 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-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-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-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-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-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(-c4cn[nH]c4-c4cc(Cl)ccc4F)cc3c2)CC1.Fc1ccc(Cl)cc1-c1nn(C2CCCCO2)cc1-c1ccc2ncc(Br)cc2c1.

What is the InChIKey of 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-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 BHCGZFUHKOKJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6.C23H18BrClFN3O.C9H21N3/c1-18(2)35-11-9-34(10-12-35)8-7-30-22-14-20-13-19(3-6-26(20)31-16-22)24-17-32-33-27(24)23-15-21(28)4-5-25(23)29;24-16-10-15-9-14(4-7-21(15)27-12-16)19-13-29(22-3-1-2-8-30-22)28-23(19)18-11-17(25)5-6-20(18)26;1-9(2)12-7-5-11(4-3-10)6-8-12/h3-6,13-18,30H,7-12H2,1-2H3,(H,32,33);4-7,9-13,22H,1-3,8H2;9H,3-8,10H2,1-2H3.

What are the key properties of 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-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-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-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 1151.09 g/mol, XLogP of 12.51, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-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 157347113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).