2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal

C54H58F3N9O5 — CID 172589523

About 2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal

2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal (PubChem CID 172589523) has the molecular formula C54H58F3N9O5 and a molecular weight of 970.11 g/mol. Its IUPAC name is 2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal.

Molecular Properties

• Compound Name: 2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal
• PubChem CID: 172589523
• Molecular Formula: C54H58F3N9O5
• Molecular Weight: 970.11 g/mol
• Exact Mass: 969.45
• IUPAC Name: 2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCN(C(=O)C(=C)F)CC5)nc(OCC5(CN6CCN(CC7CCN(c8ccc9c(c8)CN(C(C=O)CCC)C9=O)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C54H58F3N9O5/c1-4-6-39(31-67)66-30-37-25-38(8-9-42(37)52(66)70)63-15-11-35(12-16-63)29-61-17-19-62(20-18-61)32-54(13-14-54)33-71-53-59-49-44(50(60-53)64-21-23-65(24-22-64)51(69)34(3)55)28-58-48(47(49)57)43-27-40(68)26-36-7-10-45(56)41(5-2)46(36)43/h2,7-10,25-28,31,35,39,68H,3-4,6,11-24,29-30,32-33H2,1H3
• InChIKey: AGTZJZLIQBYGBR-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 138.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.11
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal?

The IUPAC name of 2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal (CID 172589523) is 2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal.

What is the SMILES notation for 2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal?

The canonical SMILES for 2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCN(C(=O)C(=C)F)CC5)nc(OCC5(CN6CCN(CC7CCN(c8ccc9c(c8)CN(C(C=O)CCC)C9=O)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal?

The InChIKey is AGTZJZLIQBYGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58F3N9O5/c1-4-6-39(31-67)66-30-37-25-38(8-9-42(37)52(66)70)63-15-11-35(12-16-63)29-61-17-19-62(20-18-61)32-54(13-14-54)33-71-53-59-49-44(50(60-53)64-21-23-65(24-22-64)51(69)34(3)55)28-58-48(47(49)57)43-27-40(68)26-36-7-10-45(56)41(5-2)46(36)43/h2,7-10,25-28,31,35,39,68H,3-4,6,11-24,29-30,32-33H2,1H3.

What are the key properties of 2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal?

2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal has a molecular weight of 970.11 g/mol, XLogP of 6.96, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal is sourced from PubChem (CID 172589523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).