4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane

C36H43F2N7O2 — CID 176679320

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane (PubChem CID 176679320) has the molecular formula C36H43F2N7O2 and a molecular weight of 643.78 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane
• PubChem CID: 176679320
• Molecular Formula: C36H43F2N7O2
• Molecular Weight: 643.78 g/mol
• Exact Mass: 643.34
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCN(C(C)C)CC5)nc4c3F)c12.CC
• InChI: InChI=1S/C34H37F2N7O2.C2H6/c1-4-25-28(35)8-5-21-15-24(44)16-26(29(21)25)31-30(36)32-27(17-37-31)33(43-18-22-6-7-23(19-43)38-22)40-34(39-32)45-14-13-41-9-11-42(12-10-41)20(2)3;1-2/h1,5,8,15-17,20,22-23,38,44H,6-7,9-14,18-19H2,2-3H3;1-2H3
• InChIKey: HSLBEEPELMOHJX-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 89.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane (CID 176679320) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCN(C(C)C)CC5)nc4c3F)c12.CC.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane?

The InChIKey is HSLBEEPELMOHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N7O2.C2H6/c1-4-25-28(35)8-5-21-15-24(44)16-26(29(21)25)31-30(36)32-27(17-37-31)33(43-18-22-6-7-23(19-43)38-22)40-34(39-32)45-14-13-41-9-11-42(12-10-41)20(2)3;1-2/h1,5,8,15-17,20,22-23,38,44H,6-7,9-14,18-19H2,2-3H3;1-2H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane has a molecular weight of 643.78 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane is sourced from PubChem (CID 176679320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).