2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpiperidin-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

C43H53FN12O5 — CID 170629156

About 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpiperidin-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-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpiperidin-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 170629156) has the molecular formula C43H53FN12O5 and a molecular weight of 836.97 g/mol. Its IUPAC name is 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpiperidin-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-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpiperidin-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: 170629156
• Molecular Formula: C43H53FN12O5
• Molecular Weight: 836.97 g/mol
• Exact Mass: 836.42
• IUPAC Name: 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpiperidin-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(CC5C(C)CN(c6ccc7c(C8CCC(=O)NC8=O)nn(C)c7c6)CC5C)CC4)ncc3F)cnc2n(C(C)C)c1=O
• InChI: InChI=1S/C43H53FN12O5/c1-24(2)56-40-27(16-35(42(56)60)61-23-37(58)45-5)15-28(18-46-40)48-39-33(44)19-47-43(50-39)54-13-11-53(12-14-54)22-32-25(3)20-55(21-26(32)4)29-7-8-30-34(17-29)52(6)51-38(30)31-9-10-36(57)49-41(31)59/h7-8,15-19,24-26,31-32H,9-14,20-23H2,1-6H3,(H,45,58)(H,47,48,50)(H,49,57,59)
• InChIKey: ZMSHYRAKLAYAIL-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 184.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.97
LogP ≤ 5	3.71
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-6-yl]-3,5-dimethylpiperidin-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-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpiperidin-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 170629156) is 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpiperidin-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-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpiperidin-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-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpiperidin-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(CC5C(C)CN(c6ccc7c(C8CCC(=O)NC8=O)nn(C)c7c6)CC5C)CC4)ncc3F)cnc2n(C(C)C)c1=O.

What is the InChIKey of 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpiperidin-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 ZMSHYRAKLAYAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53FN12O5/c1-24(2)56-40-27(16-35(42(56)60)61-23-37(58)45-5)15-28(18-46-40)48-39-33(44)19-47-43(50-39)54-13-11-53(12-14-54)22-32-25(3)20-55(21-26(32)4)29-7-8-30-34(17-29)52(6)51-38(30)31-9-10-36(57)49-41(31)59/h7-8,15-19,24-26,31-32H,9-14,20-23H2,1-6H3,(H,45,58)(H,47,48,50)(H,49,57,59).

What are the key properties of 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpiperidin-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-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpiperidin-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 836.97 g/mol, XLogP of 3.71, 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-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,5-dimethylpiperidin-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 170629156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).