3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile

C24H19ClF2N5OP — CID 170444883

About 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile

3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile (PubChem CID 170444883) has the molecular formula C24H19ClF2N5OP and a molecular weight of 497.87 g/mol. Its IUPAC name is 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
• PubChem CID: 170444883
• Molecular Formula: C24H19ClF2N5OP
• Molecular Weight: 497.87 g/mol
• Exact Mass: 497.10
• IUPAC Name: 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
• SMILES: C[C@@H](Nc1c(Cl)cnc2cc(F)c(-c3cnc(P(C)(C)=O)nc3)cc12)c1cc(C#N)ccc1F
• InChI: InChI=1S/C24H19ClF2N5OP/c1-13(16-6-14(9-28)4-5-20(16)26)32-23-18-7-17(21(27)8-22(18)29-12-19(23)25)15-10-30-24(31-11-15)34(2,3)33/h4-8,10-13H,1-3H3,(H,29,32)/t13-/m1/s1
• InChIKey: APCBBZDQQITTHB-CYBMUJFWSA-N
• XLogP: 5.92
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.87
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

The IUPAC name of 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile (CID 170444883) is 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile.

What is the SMILES notation for 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

The canonical SMILES for 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile is C[C@@H](Nc1c(Cl)cnc2cc(F)c(-c3cnc(P(C)(C)=O)nc3)cc12)c1cc(C#N)ccc1F.

What is the InChIKey of 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

The InChIKey is APCBBZDQQITTHB-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H19ClF2N5OP/c1-13(16-6-14(9-28)4-5-20(16)26)32-23-18-7-17(21(27)8-22(18)29-12-19(23)25)15-10-30-24(31-11-15)34(2,3)33/h4-8,10-13H,1-3H3,(H,29,32)/t13-/m1/s1.

What are the key properties of 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile has a molecular weight of 497.87 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 170444883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).