6-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)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-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-phenylpyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-pyridin-3-ylpyrimidin-4-amine

C105H105F6N21O — CID 158235259

About 6-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)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-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-phenylpyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-pyridin-3-ylpyrimidin-4-amine

6-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)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-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-phenylpyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-pyridin-3-ylpyrimidin-4-amine (PubChem CID 158235259) has the molecular formula C105H105F6N21O and a molecular weight of 1791.13 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)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-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-phenylpyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-pyridin-3-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)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-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-phenylpyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-pyridin-3-ylpyrimidin-4-amine
• PubChem CID: 158235259
• Molecular Formula: C105H105F6N21O
• Molecular Weight: 1791.13 g/mol
• Exact Mass: 1789.87
• IUPAC Name: 6-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)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-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-phenylpyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-pyridin-3-ylpyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1cc(-c2ccc(OC(F)F)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2cccnc2)nc(-c2c[nH]c3ncc(F)cc23)n1.Cc1cccc(-c2cc(NC3C4CCC(CC4)C3C)nc(-c3c[nH]c4ncc(F)cc34)n2)c1
• InChI: InChI=1S/C27H26F3N5O.C27H28FN5.C26H26FN5.C25H25FN6/c1-14-15-2-4-17(5-3-15)24(14)34-23-11-22(16-6-8-19(9-7-16)36-27(29)30)33-26(35-23)21-13-32-25-20(21)10-18(28)12-31-25;1-15-4-3-5-19(10-15)23-12-24(32-25-16(2)17-6-8-18(25)9-7-17)33-27(31-23)22-14-30-26-21(22)11-20(28)13-29-26;1-15-16-7-9-18(10-8-16)24(15)31-23-12-22(17-5-3-2-4-6-17)30-26(32-23)21-14-29-25-20(21)11-19(27)13-28-25;1-14-15-4-6-16(7-5-15)23(14)31-22-10-21(17-3-2-8-27-11-17)30-25(32-22)20-13-29-24-19(20)9-18(26)12-28-24/h6-15,17,24,27H,2-5H2,1H3,(H,31,32)(H,33,34,35);3-5,10-14,16-18,25H,6-9H2,1-2H3,(H,29,30)(H,31,32,33);2-6,11-16,18,24H,7-10H2,1H3,(H,28,29)(H,30,31,32);2-3,8-16,23H,4-7H2,1H3,(H,28,29)(H,30,31,32)
• InChIKey: GEWQCRHBKSMCIJ-UHFFFAOYSA-N
• XLogP: 24.56
• TPSA: 288.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1791.13
LogP ≤ 5	24.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 6-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)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-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-phenylpyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-pyridin-3-ylpyrimidin-4-amine (CID 158235259) is 6-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)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-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-phenylpyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-pyridin-3-ylpyrimidin-4-amine.

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

The canonical SMILES for 6-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)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-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-phenylpyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-pyridin-3-ylpyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1cc(-c2ccc(OC(F)F)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2cccnc2)nc(-c2c[nH]c3ncc(F)cc23)n1.Cc1cccc(-c2cc(NC3C4CCC(CC4)C3C)nc(-c3c[nH]c4ncc(F)cc34)n2)c1.

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

The InChIKey is GEWQCRHBKSMCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O.C27H28FN5.C26H26FN5.C25H25FN6/c1-14-15-2-4-17(5-3-15)24(14)34-23-11-22(16-6-8-19(9-7-16)36-27(29)30)33-26(35-23)21-13-32-25-20(21)10-18(28)12-31-25;1-15-4-3-5-19(10-15)23-12-24(32-25-16(2)17-6-8-18(25)9-7-17)33-27(31-23)22-14-30-26-21(22)11-20(28)13-29-26;1-15-16-7-9-18(10-8-16)24(15)31-23-12-22(17-5-3-2-4-6-17)30-26(32-23)21-14-29-25-20(21)11-19(27)13-28-25;1-14-15-4-6-16(7-5-15)23(14)31-22-10-21(17-3-2-8-27-11-17)30-25(32-22)20-13-29-24-19(20)9-18(26)12-28-24/h6-15,17,24,27H,2-5H2,1H3,(H,31,32)(H,33,34,35);3-5,10-14,16-18,25H,6-9H2,1-2H3,(H,29,30)(H,31,32,33);2-6,11-16,18,24H,7-10H2,1H3,(H,28,29)(H,30,31,32);2-3,8-16,23H,4-7H2,1H3,(H,28,29)(H,30,31,32).

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

6-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)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-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-phenylpyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-pyridin-3-ylpyrimidin-4-amine has a molecular weight of 1791.13 g/mol, XLogP of 24.56, 18 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)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-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-phenylpyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-pyridin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 158235259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).