3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane

C55H67F3N10O4 — CID 169229099

About 3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane

3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane (PubChem CID 169229099) has the molecular formula C55H67F3N10O4 and a molecular weight of 989.20 g/mol. Its IUPAC name is 3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane.

Molecular Properties

• Compound Name: 3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane
• PubChem CID: 169229099
• Molecular Formula: C55H67F3N10O4
• Molecular Weight: 989.20 g/mol
• Exact Mass: 988.53
• IUPAC Name: 3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCN(CC7CCN(c8ccc(NC9CCC(=O)NC9=O)cc8F)CC7)CC6)CC5)nc4c3F)c12.CC.CC
• InChI: InChI=1S/C51H55F3N10O4.2C2H6/c1-2-36-39(52)7-3-31-21-35(65)23-37(44(31)36)46-45(54)47-38(24-55-46)48(64-26-33-4-5-34(27-64)56-33)60-50(59-47)68-29-51(13-14-51)28-62-19-17-61(18-20-62)25-30-11-15-63(16-12-30)42-9-6-32(22-40(42)53)57-41-8-10-43(66)58-49(41)67;2*1-2/h1,3,6-7,9,21-24,30,33-34,41,56-57,65H,4-5,8,10-20,25-29H2,(H,58,66,67);2*1-2H3
• InChIKey: IIKGVHCVQKXMOA-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 151.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.20
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane?

The IUPAC name of 3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane (CID 169229099) is 3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane.

What is the SMILES notation for 3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane?

The canonical SMILES for 3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCN(CC7CCN(c8ccc(NC9CCC(=O)NC9=O)cc8F)CC7)CC6)CC5)nc4c3F)c12.CC.CC.

What is the InChIKey of 3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane?

The InChIKey is IIKGVHCVQKXMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55F3N10O4.2C2H6/c1-2-36-39(52)7-3-31-21-35(65)23-37(44(31)36)46-45(54)47-38(24-55-46)48(64-26-33-4-5-34(27-64)56-33)60-50(59-47)68-29-51(13-14-51)28-62-19-17-61(18-20-62)25-30-11-15-63(16-12-30)42-9-6-32(22-40(42)53)57-41-8-10-43(66)58-49(41)67;2*1-2/h1,3,6-7,9,21-24,30,33-34,41,56-57,65H,4-5,8,10-20,25-29H2,(H,58,66,67);2*1-2H3.

What are the key properties of 3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane?

3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane has a molecular weight of 989.20 g/mol, XLogP of 7.85, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[4-[[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]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;ethane is sourced from PubChem (CID 169229099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).