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

C42H51FN12O5 — CID 170629264

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

2-[[6-[[2-[4-[[(2S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (PubChem CID 170629264) has the molecular formula C42H51FN12O5 and a molecular weight of 822.95 g/mol. Its IUPAC name is 2-[[6-[[2-[4-[[(2S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[6-[[2-[4-[[(2S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• PubChem CID: 170629264
• Molecular Formula: C42H51FN12O5
• Molecular Weight: 822.95 g/mol
• Exact Mass: 822.41
• IUPAC Name: 2-[[6-[[2-[4-[[(2S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)[C@@H](C)C5)CC4)ncc3F)cnc2n(C(C)C)c1=O
• InChI: InChI=1S/C42H51FN12O5/c1-24(2)55-39-27(19-33(41(55)59)60-23-35(57)44-4)18-28(20-45-39)47-38-31(43)21-46-42(49-38)53-15-13-52(14-16-53)22-26-11-12-54(25(3)17-26)32-8-6-7-29-36(50-51(5)37(29)32)30-9-10-34(56)48-40(30)58/h6-8,18-21,24-26,30H,9-17,22-23H2,1-5H3,(H,44,57)(H,46,47,49)(H,48,56,58)/t25-,26?,30?/m0/s1
• InChIKey: QAYCAKBTPURPEI-WRBHQQDLSA-N
• XLogP: 3.61
• TPSA: 184.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.95
LogP ≤ 5	3.61
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-[[(2S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The IUPAC name of 2-[[6-[[2-[4-[[(2S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (CID 170629264) is 2-[[6-[[2-[4-[[(2S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

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

The canonical SMILES for 2-[[6-[[2-[4-[[(2S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)[C@@H](C)C5)CC4)ncc3F)cnc2n(C(C)C)c1=O.

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

The InChIKey is QAYCAKBTPURPEI-WRBHQQDLSA-N. The full InChI is InChI=1S/C42H51FN12O5/c1-24(2)55-39-27(19-33(41(55)59)60-23-35(57)44-4)18-28(20-45-39)47-38-31(43)21-46-42(49-38)53-15-13-52(14-16-53)22-26-11-12-54(25(3)17-26)32-8-6-7-29-36(50-51(5)37(29)32)30-9-10-34(56)48-40(30)58/h6-8,18-21,24-26,30H,9-17,22-23H2,1-5H3,(H,44,57)(H,46,47,49)(H,48,56,58)/t25-,26?,30?/m0/s1.

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

2-[[6-[[2-[4-[[(2S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide has a molecular weight of 822.95 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[2-[4-[[(2S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-2-methylpiperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 170629264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).