2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid

C52H52F2N8O7 — CID 172589458

About 2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid

2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid (PubChem CID 172589458) has the molecular formula C52H52F2N8O7 and a molecular weight of 939.03 g/mol. Its IUPAC name is 2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid.

Molecular Properties

• Compound Name: 2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid
• PubChem CID: 172589458
• Molecular Formula: C52H52F2N8O7
• Molecular Weight: 939.03 g/mol
• Exact Mass: 938.39
• IUPAC Name: 2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(C#Cc7ccc8c(c7)CN(C(CCC=O)C(=O)NC)C8=O)CC6)CC5)nc4c3F)c12.O=CO
• InChI: InChI=1S/C51H50F2N8O5.CH2O2/c1-3-37-41(52)13-9-32-22-36(63)23-39(43(32)37)45-44(53)46-40(24-55-45)47(60-26-34-10-11-35(27-60)56-34)58-50(57-46)66-29-51(16-17-51)28-59-18-14-30(15-19-59)6-7-31-8-12-38-33(21-31)25-61(49(38)65)42(5-4-20-62)48(64)54-2;2-1-3/h1,8-9,12-13,20-24,30,34-35,42,56,63H,4-5,10-11,14-19,25-29H2,2H3,(H,54,64);1H,(H,2,3)
• InChIKey: YVMMBHAMTZKZCB-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 190.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.03
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid?

The IUPAC name of 2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid (CID 172589458) is 2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid.

What is the SMILES notation for 2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid?

The canonical SMILES for 2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(C#Cc7ccc8c(c7)CN(C(CCC=O)C(=O)NC)C8=O)CC6)CC5)nc4c3F)c12.O=CO.

What is the InChIKey of 2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid?

The InChIKey is YVMMBHAMTZKZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50F2N8O5.CH2O2/c1-3-37-41(52)13-9-32-22-36(63)23-39(43(32)37)45-44(53)46-40(24-55-45)47(60-26-34-10-11-35(27-60)56-34)58-50(57-46)66-29-51(16-17-51)28-59-18-14-30(15-19-59)6-7-31-8-12-38-33(21-31)25-61(49(38)65)42(5-4-20-62)48(64)54-2;2-1-3/h1,8-9,12-13,20-24,30,34-35,42,56,63H,4-5,10-11,14-19,25-29H2,2H3,(H,54,64);1H,(H,2,3).

What are the key properties of 2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid?

2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid has a molecular weight of 939.03 g/mol, XLogP of 5.42, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;formic acid is sourced from PubChem (CID 172589458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).