9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one

C29H27F3N6O3 — CID 143976242

About 9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one

9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one (PubChem CID 143976242) has the molecular formula C29H27F3N6O3 and a molecular weight of 564.57 g/mol. Its IUPAC name is 9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one
• PubChem CID: 143976242
• Molecular Formula: C29H27F3N6O3
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.21
• IUPAC Name: 9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one
• SMILES: COc1ncc(-c2ccc3ncc4c(c3c2)N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C(=O)CC4)c(OC)n1
• InChI: InChI=1S/C29H27F3N6O3/c1-40-27-21(16-35-28(36-27)41-2)17-3-6-23-20(13-17)26-18(15-34-23)4-8-25(39)38(26)19-5-7-24(22(14-19)29(30,31)32)37-11-9-33-10-12-37/h3,5-7,13-16,33H,4,8-12H2,1-2H3
• InChIKey: PGRMAMALVDYLBS-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one (CID 143976242) is 9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one is COc1ncc(-c2ccc3ncc4c(c3c2)N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C(=O)CC4)c(OC)n1.

What is the InChIKey of 9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one?

The InChIKey is PGRMAMALVDYLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c1-40-27-21(16-35-28(36-27)41-2)17-3-6-23-20(13-17)26-18(15-34-23)4-8-25(39)38(26)19-5-7-24(22(14-19)29(30,31)32)37-11-9-33-10-12-37/h3,5-7,13-16,33H,4,8-12H2,1-2H3.

What are the key properties of 9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one?

9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one has a molecular weight of 564.57 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,4-dimethoxypyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 143976242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).