3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile

C24H20ClF2N6OP — CID 174227490

About 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile

3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile (PubChem CID 174227490) has the molecular formula C24H20ClF2N6OP and a molecular weight of 512.89 g/mol. Its IUPAC name is 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
• PubChem CID: 174227490
• Molecular Formula: C24H20ClF2N6OP
• Molecular Weight: 512.89 g/mol
• Exact Mass: 512.11
• IUPAC Name: 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
• SMILES: Cc1nc2cc(F)c(-c3cnc(P(C)(C)=O)nc3)nc2c(NC(C)c2cc(C#N)ccc2F)c1Cl
• InChI: InChI=1S/C24H20ClF2N6OP/c1-12(16-7-14(9-28)5-6-17(16)26)32-23-20(25)13(2)31-19-8-18(27)21(33-22(19)23)15-10-29-24(30-11-15)35(3,4)34/h5-8,10-12H,1-4H3,(H,31,32)
• InChIKey: XTHIGIFCFKFYTB-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.89
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile (CID 174227490) is 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile.

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

The canonical SMILES for 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile is Cc1nc2cc(F)c(-c3cnc(P(C)(C)=O)nc3)nc2c(NC(C)c2cc(C#N)ccc2F)c1Cl.

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

The InChIKey is XTHIGIFCFKFYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N6OP/c1-12(16-7-14(9-28)5-6-17(16)26)32-23-20(25)13(2)31-19-8-18(27)21(33-22(19)23)15-10-29-24(30-11-15)35(3,4)34/h5-8,10-12H,1-4H3,(H,31,32).

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

3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile has a molecular weight of 512.89 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 174227490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).