3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C52H56F2N10O5 — CID 176740000

About 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176740000) has the molecular formula C52H56F2N10O5 and a molecular weight of 939.08 g/mol. Its IUPAC name is 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176740000
• Molecular Formula: C52H56F2N10O5
• Molecular Weight: 939.08 g/mol
• Exact Mass: 938.44
• IUPAC Name: 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C#Cc1c(F)ccc2cc(C)cc(-c3ncc4c(N5CCOCC5)nc(OCC5(CN6CCN(CC7CCN(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C52H56F2N10O5/c1-4-36-39(53)7-5-34-25-32(2)26-37(44(34)36)46-45(54)47-38(28-55-46)48(63-21-23-68-24-22-63)58-50(57-47)69-31-52(13-14-52)30-61-19-17-60(18-20-61)29-33-11-15-62(16-12-33)35-6-8-40-42(27-35)59(3)51(67)64(40)41-9-10-43(65)56-49(41)66/h1,5-8,25-28,33,41H,9-24,29-31H2,2-3H3,(H,56,65,66)
• InChIKey: KUZTVVAKLRQBQD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 143.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.08
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176740000) is 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C#Cc1c(F)ccc2cc(C)cc(-c3ncc4c(N5CCOCC5)nc(OCC5(CN6CCN(CC7CCN(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is KUZTVVAKLRQBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56F2N10O5/c1-4-36-39(53)7-5-34-25-32(2)26-37(44(34)36)46-45(54)47-38(28-55-46)48(63-21-23-68-24-22-63)58-50(57-47)69-31-52(13-14-52)30-61-19-17-60(18-20-61)29-33-11-15-62(16-12-33)35-6-8-40-42(27-35)59(3)51(67)64(40)41-9-10-43(65)56-49(41)66/h1,5-8,25-28,33,41H,9-24,29-31H2,2-3H3,(H,56,65,66).

What are the key properties of 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 939.08 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176740000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).