5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde

C33H28ClFN4O3 — CID 167628215

About 5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde

5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde (PubChem CID 167628215) has the molecular formula C33H28ClFN4O3 and a molecular weight of 583.06 g/mol. Its IUPAC name is 5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde
• PubChem CID: 167628215
• Molecular Formula: C33H28ClFN4O3
• Molecular Weight: 583.06 g/mol
• Exact Mass: 582.18
• IUPAC Name: 5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde
• SMILES: O=Cc1cc(CCOc2nc(N3CC4CCC(C4)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)ccc1O
• InChI: InChI=1S/C33H28ClFN4O3/c34-26-6-2-4-22-3-1-5-24(28(22)26)30-29(35)31-25(15-36-30)32(39-16-20-7-8-21(13-20)17-39)38-33(37-31)42-12-11-19-9-10-27(41)23(14-19)18-40/h1-6,9-10,14-15,18,20-21,41H,7-8,11-13,16-17H2
• InChIKey: MYAORKMLJDVHKP-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 88.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.06
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde?

The IUPAC name of 5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde (CID 167628215) is 5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde.

What is the SMILES notation for 5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde?

The canonical SMILES for 5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde is O=Cc1cc(CCOc2nc(N3CC4CCC(C4)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)ccc1O.

What is the InChIKey of 5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde?

The InChIKey is MYAORKMLJDVHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN4O3/c34-26-6-2-4-22-3-1-5-24(28(22)26)30-29(35)31-25(15-36-30)32(39-16-20-7-8-21(13-20)17-39)38-33(37-31)42-12-11-19-9-10-27(41)23(14-19)18-40/h1-6,9-10,14-15,18,20-21,41H,7-8,11-13,16-17H2.

What are the key properties of 5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde?

5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde has a molecular weight of 583.06 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 167628215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).