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

C34H28F2N4O2 — CID 157301613

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

3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one (PubChem CID 157301613) has the molecular formula C34H28F2N4O2 and a molecular weight of 562.62 g/mol. Its IUPAC name is 3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one.

Molecular Properties

• Compound Name: 3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one
• PubChem CID: 157301613
• Molecular Formula: C34H28F2N4O2
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.22
• IUPAC Name: 3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one
• SMILES: C[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc3c(=O)c4ccccc4oc3c2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
• InChI: InChI=1S/C34H28F2N4O2/c1-17-18-6-8-19(9-7-18)31(17)39-30-15-27(38-34(40-30)25-16-37-32-24(25)13-21(35)14-26(32)36)20-10-11-23-29(12-20)42-28-5-3-2-4-22(28)33(23)41/h2-5,10-19,31,37H,6-9H2,1H3,(H,38,39,40)/t17-,18?,19?,31+/m1/s1
• InChIKey: NMYIFVZKPJGIKN-XWRDYELXSA-N
• XLogP: 8.07
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	8.07
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-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one?

The IUPAC name of 3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one (CID 157301613) is 3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one.

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

The canonical SMILES for 3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one is C[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc3c(=O)c4ccccc4oc3c2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.

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

The InChIKey is NMYIFVZKPJGIKN-XWRDYELXSA-N. The full InChI is InChI=1S/C34H28F2N4O2/c1-17-18-6-8-19(9-7-18)31(17)39-30-15-27(38-34(40-30)25-16-37-32-24(25)13-21(35)14-26(32)36)20-10-11-23-29(12-20)42-28-5-3-2-4-22(28)33(23)41/h2-5,10-19,31,37H,6-9H2,1H3,(H,38,39,40)/t17-,18?,19?,31+/m1/s1.

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

3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one has a molecular weight of 562.62 g/mol, XLogP of 8.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one is sourced from PubChem (CID 157301613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).