3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-piperidin-1-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

C53H58F2N10O4 — CID 176739928

About 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-piperidin-1-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-piperidin-1-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 176739928) has the molecular formula C53H58F2N10O4 and a molecular weight of 937.11 g/mol. Its IUPAC name is 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-piperidin-1-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-piperidin-1-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: 176739928
• Molecular Formula: C53H58F2N10O4
• Molecular Weight: 937.11 g/mol
• Exact Mass: 936.46
• IUPAC Name: 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-piperidin-1-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(N5CCCCC5)nc(OCC5(CN6CCN(CC7CCN(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C53H58F2N10O4/c1-4-37-40(54)10-8-35-26-33(2)27-38(45(35)37)47-46(55)48-39(29-56-47)49(64-18-6-5-7-19-64)59-51(58-48)69-32-53(16-17-53)31-62-24-22-61(23-25-62)30-34-14-20-63(21-15-34)36-9-11-41-43(28-36)60(3)52(68)65(41)42-12-13-44(66)57-50(42)67/h1,8-11,26-29,34,42H,5-7,12-25,30-32H2,2-3H3,(H,57,66,67)
• InChIKey: DVSUTORVJRTOHP-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 133.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.11
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-piperidin-1-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-piperidin-1-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 176739928) is 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-piperidin-1-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-piperidin-1-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-piperidin-1-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(N5CCCCC5)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-piperidin-1-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 DVSUTORVJRTOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58F2N10O4/c1-4-37-40(54)10-8-35-26-33(2)27-38(45(35)37)47-46(55)48-39(29-56-47)49(64-18-6-5-7-19-64)59-51(58-48)69-32-53(16-17-53)31-62-24-22-61(23-25-62)30-34-14-20-63(21-15-34)36-9-11-41-43(28-36)60(3)52(68)65(41)42-12-13-44(66)57-50(42)67/h1,8-11,26-29,34,42H,5-7,12-25,30-32H2,2-3H3,(H,57,66,67).

What are the key properties of 3-[5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-piperidin-1-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-piperidin-1-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 937.11 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 13 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-piperidin-1-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 176739928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).