3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one

C33H26F2N4O2 — CID 142287854

About 3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one

3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one (PubChem CID 142287854) has the molecular formula C33H26F2N4O2 and a molecular weight of 548.59 g/mol. Its IUPAC name is 3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one.

Molecular Properties

• Compound Name: 3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one
• PubChem CID: 142287854
• Molecular Formula: C33H26F2N4O2
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.20
• IUPAC Name: 3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one
• SMILES: O=c1c2ccccc2oc2cc(-c3cc(NC4CC5CCC4CC5)nc(-c4c[nH]c5c(F)cc(F)cc45)n3)ccc12
• InChI: InChI=1S/C33H26F2N4O2/c34-20-13-23-24(16-36-31(23)25(35)14-20)33-38-27(15-30(39-33)37-26-11-17-5-7-18(26)8-6-17)19-9-10-22-29(12-19)41-28-4-2-1-3-21(28)32(22)40/h1-4,9-10,12-18,26,36H,5-8,11H2,(H,37,38,39)
• InChIKey: BPCDTNGAQRQMGQ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one?

The IUPAC name of 3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one (CID 142287854) is 3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one.

What is the SMILES notation for 3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one?

The canonical SMILES for 3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one is O=c1c2ccccc2oc2cc(-c3cc(NC4CC5CCC4CC5)nc(-c4c[nH]c5c(F)cc(F)cc45)n3)ccc12.

What is the InChIKey of 3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one?

The InChIKey is BPCDTNGAQRQMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N4O2/c34-20-13-23-24(16-36-31(23)25(35)14-20)33-38-27(15-30(39-33)37-26-11-17-5-7-18(26)8-6-17)19-9-10-22-29(12-19)41-28-4-2-1-3-21(28)32(22)40/h1-4,9-10,12-18,26,36H,5-8,11H2,(H,37,38,39).

What are the key properties of 3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one?

3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one has a molecular weight of 548.59 g/mol, XLogP of 7.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-bicyclo[2.2.2]octanylamino)-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]xanthen-9-one is sourced from PubChem (CID 142287854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).