2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine

C28H26F2N6O — CID 176937679

About 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine

2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine (PubChem CID 176937679) has the molecular formula C28H26F2N6O and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine.

Molecular Properties

• Compound Name: 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine
• PubChem CID: 176937679
• Molecular Formula: C28H26F2N6O
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCNC)nc4c3F)c12
• InChI: InChI=1S/C28H26F2N6O/c1-3-19-22(29)10-7-16-5-4-6-20(23(16)19)25-24(30)26-21(13-32-25)27(35-28(34-26)37-12-11-31-2)36-14-17-8-9-18(15-36)33-17/h1,4-7,10,13,17-18,31,33H,8-9,11-12,14-15H2,2H3
• InChIKey: JSEGCFNQDFQILS-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 75.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine?

The IUPAC name of 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine (CID 176937679) is 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine.

What is the SMILES notation for 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine?

The canonical SMILES for 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCNC)nc4c3F)c12.

What is the InChIKey of 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine?

The InChIKey is JSEGCFNQDFQILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O/c1-3-19-22(29)10-7-16-5-4-6-20(23(16)19)25-24(30)26-21(13-32-25)27(35-28(34-26)37-12-11-31-2)36-14-17-8-9-18(15-36)33-17/h1,4-7,10,13,17-18,31,33H,8-9,11-12,14-15H2,2H3.

What are the key properties of 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine?

2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine has a molecular weight of 500.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine is sourced from PubChem (CID 176937679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).