6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine

C112H105F8N21O — CID 163961096

About 6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine

6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine (PubChem CID 163961096) has the molecular formula C112H105F8N21O and a molecular weight of 1913.20 g/mol. Its IUPAC name is 6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine
• PubChem CID: 163961096
• Molecular Formula: C112H105F8N21O
• Molecular Weight: 1913.20 g/mol
• Exact Mass: 1911.87
• IUPAC Name: 6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2cccc3c2oc2ccccc23)c1F.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccn(C)c2)c1F.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(C#Cc2ccccc2)c1F.Cc1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C)c2F)cc1
• InChI: InChI=1S/C32H27F2N5O.C28H25F2N5.C27H27F2N5.C25H26F2N6/c1-16-17-9-11-18(12-10-17)27(16)37-32-26(34)28(22-7-4-6-21-20-5-2-3-8-25(20)40-29(21)22)38-31(39-32)24-15-36-30-23(24)13-19(33)14-35-30;1-16-18-8-10-19(11-9-18)25(16)34-28-24(30)23(12-7-17-5-3-2-4-6-17)33-27(35-28)22-15-32-26-21(22)13-20(29)14-31-26;1-14-3-5-18(6-4-14)24-22(29)27(32-23-15(2)16-7-9-17(23)10-8-16)34-26(33-24)21-13-31-25-20(21)11-19(28)12-30-25;1-13-14-3-5-15(6-4-14)21(13)30-25-20(27)22(16-7-8-33(2)12-16)31-24(32-25)19-11-29-23-18(19)9-17(26)10-28-23/h2-8,13-18,27H,9-12H2,1H3,(H,35,36)(H,37,38,39);2-6,13-16,18-19,25H,8-11H2,1H3,(H,31,32)(H,33,34,35);3-6,11-13,15-17,23H,7-10H2,1-2H3,(H,30,31)(H,32,33,34);7-15,21H,3-6H2,1-2H3,(H,28,29)(H,30,31,32)
• InChIKey: SHNIIJZANLQFHF-UHFFFAOYSA-N
• XLogP: 26.09
• TPSA: 284.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1913.20
LogP ≤ 5	26.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine?

The IUPAC name of 6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine (CID 163961096) is 6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine.

What is the SMILES notation for 6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine?

The canonical SMILES for 6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2cccc3c2oc2ccccc23)c1F.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccn(C)c2)c1F.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(C#Cc2ccccc2)c1F.Cc1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C)c2F)cc1.

What is the InChIKey of 6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine?

The InChIKey is SHNIIJZANLQFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N5O.C28H25F2N5.C27H27F2N5.C25H26F2N6/c1-16-17-9-11-18(12-10-17)27(16)37-32-26(34)28(22-7-4-6-21-20-5-2-3-8-25(20)40-29(21)22)38-31(39-32)24-15-36-30-23(24)13-19(33)14-35-30;1-16-18-8-10-19(11-9-18)25(16)34-28-24(30)23(12-7-17-5-3-2-4-6-17)33-27(35-28)22-15-32-26-21(22)13-20(29)14-31-26;1-14-3-5-18(6-4-14)24-22(29)27(32-23-15(2)16-7-9-17(23)10-8-16)34-26(33-24)21-13-31-25-20(21)11-19(28)12-30-25;1-13-14-3-5-15(6-4-14)21(13)30-25-20(27)22(16-7-8-33(2)12-16)31-24(32-25)19-11-29-23-18(19)9-17(26)10-28-23/h2-8,13-18,27H,9-12H2,1H3,(H,35,36)(H,37,38,39);2-6,13-16,18-19,25H,8-11H2,1H3,(H,31,32)(H,33,34,35);3-6,11-13,15-17,23H,7-10H2,1-2H3,(H,30,31)(H,32,33,34);7-15,21H,3-6H2,1-2H3,(H,28,29)(H,30,31,32).

What are the key properties of 6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine?

6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine has a molecular weight of 1913.20 g/mol, XLogP of 26.09, 15 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-methylphenyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(2-phenylethynyl)pyrimidin-4-amine is sourced from PubChem (CID 163961096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).