N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide

C₅₀H₅₄F₂N₈O₄ — CID 176968591

About N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide

N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide (PubChem CID 176968591) has the molecular formula C₅₀H₅₄F₂N₈O₄ and a molecular weight of 869.03 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide.

Molecular Properties

• Compound Name: N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide
• PubChem CID: 176968591
• Molecular Formula: C₅₀H₅₄F₂N₈O₄
• Molecular Weight: 869.03 g/mol
• Exact Mass: 868.42
• IUPAC Name: N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C)C5)nc(OCC5(CN6CCN(Cc7ccc(N(C(=O)CC)C8CCC(=O)NC8=O)c(C)c7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C50H54F2N8O4/c1-5-35-38(51)14-13-34-10-7-11-36(43(34)35)45-44(52)46-37(26-53-45)47(59-20-8-9-31(3)27-59)56-49(55-46)64-30-50(18-19-50)29-58-23-21-57(22-24-58)28-33-12-15-39(32(4)25-33)60(42(62)6-2)40-16-17-41(61)54-48(40)63/h1,7,10-15,25-26,31,40H,6,8-9,16-24,27-30H2,2-4H3,(H,54,61,63)
• InChIKey: SMFITZVOQHXUME-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 124.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.03
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide?

The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide (CID 176968591) is N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide.

What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide?

The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C)C5)nc(OCC5(CN6CCN(Cc7ccc(N(C(=O)CC)C8CCC(=O)NC8=O)c(C)c7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide?

The InChIKey is SMFITZVOQHXUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54F2N8O4/c1-5-35-38(51)14-13-34-10-7-11-36(43(34)35)45-44(52)46-37(26-53-45)47(59-20-8-9-31(3)27-59)56-49(55-46)64-30-50(18-19-50)29-58-23-21-57(22-24-58)28-33-12-15-39(32(4)25-33)60(42(62)6-2)40-16-17-41(61)54-48(40)63/h1,7,10-15,25-26,31,40H,6,8-9,16-24,27-30H2,2-4H3,(H,54,61,63).

What are the key properties of N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide?

N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide has a molecular weight of 869.03 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dioxopiperidin-3-yl)-N-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylphenyl]propanamide is sourced from PubChem (CID 176968591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176968591 — identifiers, structure, computed properties (public domain)

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