bis(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);2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-nitrophenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine

C107H106F7N21O2 — CID 162109268

About bis(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);2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-nitrophenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine

bis(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);2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-nitrophenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 162109268) has the molecular formula C107H106F7N21O2 and a molecular weight of 1851.16 g/mol. Its IUPAC name is bis(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);2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-nitrophenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: bis(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);2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-nitrophenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
• PubChem CID: 162109268
• Molecular Formula: C107H106F7N21O2
• Molecular Weight: 1851.16 g/mol
• Exact Mass: 1849.87
• IUPAC Name: bis(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);2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-nitrophenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1cc(-c2ccc([N+](=O)[O-])cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2cccc(C(F)(F)F)c2)nc(-c2c[nH]c3ncc(F)cc23)n1.Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1.Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1
• InChI: InChI=1S/C27H25F4N5.2C27H28FN5.C26H25FN6O2/c1-14-15-5-7-16(8-6-15)24(14)35-23-11-22(17-3-2-4-18(9-17)27(29,30)31)34-26(36-23)21-13-33-25-20(21)10-19(28)12-32-25;2*1-15-3-5-18(6-4-15)23-12-24(32-25-16(2)17-7-9-19(25)10-8-17)33-27(31-23)22-14-30-26-21(22)11-20(28)13-29-26;1-14-15-2-4-17(5-3-15)24(14)31-23-11-22(16-6-8-19(9-7-16)33(34)35)30-26(32-23)21-13-29-25-20(21)10-18(27)12-28-25/h2-4,9-16,24H,5-8H2,1H3,(H,32,33)(H,34,35,36);2*3-6,11-14,16-17,19,25H,7-10H2,1-2H3,(H,29,30)(H,31,32,33);6-15,17,24H,2-5H2,1H3,(H,28,29)(H,30,31,32)
• InChIKey: ZFXYFQNLYWBWJX-UHFFFAOYSA-N
• XLogP: 25.79
• TPSA: 309.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1851.16
LogP ≤ 5	25.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of bis(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);2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-nitrophenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 162109268) is bis(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);2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-nitrophenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine.

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

The canonical SMILES for bis(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);2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-nitrophenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1cc(-c2ccc([N+](=O)[O-])cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2cccc(C(F)(F)F)c2)nc(-c2c[nH]c3ncc(F)cc23)n1.Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1.Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1.

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

The InChIKey is ZFXYFQNLYWBWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5.2C27H28FN5.C26H25FN6O2/c1-14-15-5-7-16(8-6-15)24(14)35-23-11-22(17-3-2-4-18(9-17)27(29,30)31)34-26(36-23)21-13-33-25-20(21)10-19(28)12-32-25;2*1-15-3-5-18(6-4-15)23-12-24(32-25-16(2)17-7-9-19(25)10-8-17)33-27(31-23)22-14-30-26-21(22)11-20(28)13-29-26;1-14-15-2-4-17(5-3-15)24(14)31-23-11-22(16-6-8-19(9-7-16)33(34)35)30-26(32-23)21-13-29-25-20(21)10-18(27)12-28-25/h2-4,9-16,24H,5-8H2,1H3,(H,32,33)(H,34,35,36);2*3-6,11-14,16-17,19,25H,7-10H2,1-2H3,(H,29,30)(H,31,32,33);6-15,17,24H,2-5H2,1H3,(H,28,29)(H,30,31,32).

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

bis(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);2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-nitrophenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 1851.16 g/mol, XLogP of 25.79, 17 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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);2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-nitrophenyl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 162109268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).