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-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine

C101H84F6N12O5S — CID 161014588

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-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine

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-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine (PubChem CID 161014588) has the molecular formula C101H84F6N12O5S and a molecular weight of 1691.92 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;3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine.

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;3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine
• PubChem CID: 161014588
• Molecular Formula: C101H84F6N12O5S
• Molecular Weight: 1691.92 g/mol
• Exact Mass: 1690.63
• 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;3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1cc(-c2ccc3c(c2)Oc2ccccc2S3)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.C[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc3c(=O)c4ccccc4oc3c2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc3c(=O)c4ccccc4oc3c2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
• InChI: InChI=1S/2C34H28F2N4O2.C33H28F2N4OS/c2*1-17-18-6-8-19(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;1-17-18-6-8-19(9-7-18)31(17)38-30-15-25(20-10-11-29-27(12-20)40-26-4-2-3-5-28(26)41-29)37-33(39-30)23-16-36-32-22(23)13-21(34)14-24(32)35/h2*2-5,10-19,31,37H,6-9H2,1H3,(H,38,39,40);2-5,10-19,31,36H,6-9H2,1H3,(H,37,38,39)/t2*17-,18?,19?,31+;/m10./s1
• InChIKey: TXOGEEOJPVXRLV-MODAGUHNSA-N
• XLogP: 25.20
• TPSA: 230.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1691.92
LogP ≤ 5	25.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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;3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine?

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;3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine (CID 161014588) 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;3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine.

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;3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine?

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;3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1cc(-c2ccc3c(c2)Oc2ccccc2S3)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.C[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc3c(=O)c4ccccc4oc3c2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.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;3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine?

The InChIKey is TXOGEEOJPVXRLV-MODAGUHNSA-N. The full InChI is InChI=1S/2C34H28F2N4O2.C33H28F2N4OS/c2*1-17-18-6-8-19(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;1-17-18-6-8-19(9-7-18)31(17)38-30-15-25(20-10-11-29-27(12-20)40-26-4-2-3-5-28(26)41-29)37-33(39-30)23-16-36-32-22(23)13-21(34)14-24(32)35/h2*2-5,10-19,31,37H,6-9H2,1H3,(H,38,39,40);2-5,10-19,31,36H,6-9H2,1H3,(H,37,38,39)/t2*17-,18?,19?,31+;/m10./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-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine?

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-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine has a molecular weight of 1691.92 g/mol, XLogP of 25.20, 12 rotatable bonds, 6 hydrogen bond donors, and 15 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;3-[2-(5,7-difluoro-1H-indol-3-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]xanthen-9-one;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenoxathiin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 161014588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).