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

C135H128F8N28 — CID 159431339

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

2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-isocyanophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;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-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 159431339) has the molecular formula C135H128F8N28 and a molecular weight of 2294.69 g/mol. Its IUPAC name is 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-isocyanophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;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-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-isocyanophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;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-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
• PubChem CID: 159431339
• Molecular Formula: C135H128F8N28
• Molecular Weight: 2294.69 g/mol
• Exact Mass: 2293.07
• IUPAC Name: 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-isocyanophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;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-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1cc(-c2cccc(C#N)c2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccccc2C#N)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccccc2C(F)(F)F)nc(-c2c[nH]c3ncc(F)cc23)n1.Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1.[C-]#[N+]c1ccc(-c2cc(NC3C4CCC(CC4)C3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1
• InChI: InChI=1S/C27H25F4N5.3C27H25FN6.C27H28FN5/c1-14-15-6-8-16(9-7-15)24(14)35-23-11-22(18-4-2-3-5-21(18)27(29,30)31)34-26(36-23)20-13-33-25-19(20)10-17(28)12-32-25;1-15-16-3-5-18(6-4-16)25(15)33-24-12-23(17-7-9-20(29-2)10-8-17)32-27(34-24)22-14-31-26-21(22)11-19(28)13-30-26;1-15-17-5-7-18(8-6-17)25(15)33-24-11-23(19-4-2-3-16(9-19)12-29)32-27(34-24)22-14-31-26-21(22)10-20(28)13-30-26;1-15-16-6-8-17(9-7-16)25(15)33-24-11-23(20-5-3-2-4-18(20)12-29)32-27(34-24)22-14-31-26-21(22)10-19(28)13-30-26;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/h2-5,10-16,24H,6-9H2,1H3,(H,32,33)(H,34,35,36);7-16,18,25H,3-6H2,1H3,(H,30,31)(H,32,33,34);2-4,9-11,13-15,17-18,25H,5-8H2,1H3,(H,30,31)(H,32,33,34);2-5,10-11,13-17,25H,6-9H2,1H3,(H,30,31)(H,32,33,34);3-6,11-14,16-17,19,25H,7-10H2,1-2H3,(H,29,30)(H,31,32,33)
• InChIKey: LRAGMZMRNKOHPS-UHFFFAOYSA-N
• XLogP: 31.93
• TPSA: 384.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2294.69
LogP ≤ 5	31.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-isocyanophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;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-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 159431339) is 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-isocyanophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;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-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine.

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

The canonical SMILES for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-isocyanophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;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-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1cc(-c2cccc(C#N)c2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccccc2C#N)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccccc2C(F)(F)F)nc(-c2c[nH]c3ncc(F)cc23)n1.Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1.[C-]#[N+]c1ccc(-c2cc(NC3C4CCC(CC4)C3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1.

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

The InChIKey is LRAGMZMRNKOHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5.3C27H25FN6.C27H28FN5/c1-14-15-6-8-16(9-7-15)24(14)35-23-11-22(18-4-2-3-5-21(18)27(29,30)31)34-26(36-23)20-13-33-25-19(20)10-17(28)12-32-25;1-15-16-3-5-18(6-4-16)25(15)33-24-12-23(17-7-9-20(29-2)10-8-17)32-27(34-24)22-14-31-26-21(22)11-19(28)13-30-26;1-15-17-5-7-18(8-6-17)25(15)33-24-11-23(19-4-2-3-16(9-19)12-29)32-27(34-24)22-14-31-26-21(22)10-20(28)13-30-26;1-15-16-6-8-17(9-7-16)25(15)33-24-11-23(20-5-3-2-4-18(20)12-29)32-27(34-24)22-14-31-26-21(22)10-19(28)13-30-26;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/h2-5,10-16,24H,6-9H2,1H3,(H,32,33)(H,34,35,36);7-16,18,25H,3-6H2,1H3,(H,30,31)(H,32,33,34);2-4,9-11,13-15,17-18,25H,5-8H2,1H3,(H,30,31)(H,32,33,34);2-5,10-11,13-17,25H,6-9H2,1H3,(H,30,31)(H,32,33,34);3-6,11-14,16-17,19,25H,7-10H2,1-2H3,(H,29,30)(H,31,32,33).

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

2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-isocyanophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;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-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 2294.69 g/mol, XLogP of 31.93, 20 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-isocyanophenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]benzonitrile;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-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 159431339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).