3-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine

C24H22ClF3N5OP — CID 170445709

About 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine

3-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine (PubChem CID 170445709) has the molecular formula C24H22ClF3N5OP and a molecular weight of 519.90 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine.

Molecular Properties

• Compound Name: 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine
• PubChem CID: 170445709
• Molecular Formula: C24H22ClF3N5OP
• Molecular Weight: 519.90 g/mol
• Exact Mass: 519.12
• IUPAC Name: 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine
• SMILES: CC[C@@H](Nc1c(Cl)c(C)nc2cc(F)c(-c3cnc(P(C)(C)=O)nc3)nc12)c1cccc(F)c1F
• InChI: InChI=1S/C24H22ClF3N5OP/c1-5-17(14-7-6-8-15(26)20(14)28)32-23-19(25)12(2)31-18-9-16(27)21(33-22(18)23)13-10-29-24(30-11-13)35(3,4)34/h6-11,17H,5H2,1-4H3,(H,31,32)/t17-/m1/s1
• InChIKey: XMSQCALUVDSVRJ-QGZVFWFLSA-N
• XLogP: 6.28
• TPSA: 80.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.90
LogP ≤ 5	6.28
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-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine?

The IUPAC name of 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine (CID 170445709) is 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine.

What is the SMILES notation for 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine?

The canonical SMILES for 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine is CC[C@@H](Nc1c(Cl)c(C)nc2cc(F)c(-c3cnc(P(C)(C)=O)nc3)nc12)c1cccc(F)c1F.

What is the InChIKey of 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine?

The InChIKey is XMSQCALUVDSVRJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H22ClF3N5OP/c1-5-17(14-7-6-8-15(26)20(14)28)32-23-19(25)12(2)31-18-9-16(27)21(33-22(18)23)13-10-29-24(30-11-13)35(3,4)34/h6-11,17H,5H2,1-4H3,(H,31,32)/t17-/m1/s1.

What are the key properties of 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine?

3-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine has a molecular weight of 519.90 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(1R)-1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine is sourced from PubChem (CID 170445709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).