2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C24H20BrClF2N4O — CID 126530947

About 2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126530947) has the molecular formula C24H20BrClF2N4O and a molecular weight of 533.80 g/mol. Its IUPAC name is 2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
• PubChem CID: 126530947
• Molecular Formula: C24H20BrClF2N4O
• Molecular Weight: 533.80 g/mol
• Exact Mass: 532.05
• IUPAC Name: 2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
• SMILES: CC(Nc1c(Cl)cnc2c(F)cc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(Br)ccc1F
• InChI: InChI=1S/C24H20BrClF2N4O/c1-12(16-8-15(25)4-5-19(16)27)32-21-17-6-13(7-20(28)22(17)29-11-18(21)26)14-9-30-23(31-10-14)24(2,3)33/h4-12,33H,1-3H3,(H,29,32)
• InChIKey: IBNDAJQLMLVXPV-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 70.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.80
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

The IUPAC name of 2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 126530947) is 2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

The canonical SMILES for 2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is CC(Nc1c(Cl)cnc2c(F)cc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(Br)ccc1F.

What is the InChIKey of 2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

The InChIKey is IBNDAJQLMLVXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClF2N4O/c1-12(16-8-15(25)4-5-19(16)27)32-21-17-6-13(7-20(28)22(17)29-11-18(21)26)14-9-30-23(31-10-14)24(2,3)33/h4-12,33H,1-3H3,(H,29,32).

What are the key properties of 2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?

2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 533.80 g/mol, XLogP of 6.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-chloro-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126530947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).