2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide

C39H45FN12O5 — CID 170629316

About 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide

2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (PubChem CID 170629316) has the molecular formula C39H45FN12O5 and a molecular weight of 780.87 g/mol. Its IUPAC name is 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• PubChem CID: 170629316
• Molecular Formula: C39H45FN12O5
• Molecular Weight: 780.87 g/mol
• Exact Mass: 780.36
• IUPAC Name: 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)ncc3F)cnc2n(C)c1=O
• InChI: InChI=1S/C39H45FN12O5/c1-41-32(54)22-57-30-18-24-17-25(19-42-36(24)48(2)38(30)56)44-35-28(40)20-43-39(46-35)52-15-13-50(14-16-52)21-23-9-11-51(12-10-23)29-6-4-5-26-33(47-49(3)34(26)29)27-7-8-31(53)45-37(27)55/h4-6,17-20,23,27H,7-16,21-22H2,1-3H3,(H,41,54)(H,43,44,46)(H,45,53,55)
• InChIKey: CUGKZVVJMVRLEO-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 184.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.87
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The IUPAC name of 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (CID 170629316) is 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

What is the SMILES notation for 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The canonical SMILES for 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)ncc3F)cnc2n(C)c1=O.

What is the InChIKey of 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The InChIKey is CUGKZVVJMVRLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN12O5/c1-41-32(54)22-57-30-18-24-17-25(19-42-36(24)48(2)38(30)56)44-35-28(40)20-43-39(46-35)52-15-13-50(14-16-52)21-23-9-11-51(12-10-23)29-6-4-5-26-33(47-49(3)34(26)29)27-7-8-31(53)45-37(27)55/h4-6,17-20,23,27H,7-16,21-22H2,1-3H3,(H,41,54)(H,43,44,46)(H,45,53,55).

What are the key properties of 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide has a molecular weight of 780.87 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 170629316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).