5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine

C127H133F6N23 — CID 161322087

About 5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine

5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 161322087) has the molecular formula C127H133F6N23 and a molecular weight of 2095.61 g/mol. Its IUPAC name is 5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 161322087
• Molecular Formula: C127H133F6N23
• Molecular Weight: 2095.61 g/mol
• Exact Mass: 2094.10
• IUPAC Name: 5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC1C2CCC(CC2)C1Nc1nc(-c2c(-c3ccc(F)cc3)[nH]c3ncc(F)cc23)ncc1F.CC1C2CCC(CC2)C1Nc1nc(-c2c(-c3ccccc3)[nH]c3ncc(F)cc23)ncc1F.Cc1[nH]c2ncccc2c1-c1nc(CC2C3CCC(CC3)C2C)c2ccn(C)c2n1.Cc1[nH]c2ncccc2c1-c1nc(CC2C3CCC(CC3)C2C)cc(-c2ccccc2)n1.Cc1[nH]c2ncccc2c1-c1ncc(F)c(CC2C3CCC(CC3)C2C)n1
• InChI: InChI=1S/C28H30N4.C26H24F3N5.C26H25F2N5.C25H29N5.C22H25FN4/c1-17-19-10-12-20(13-11-19)24(17)15-22-16-25(21-7-4-3-5-8-21)32-28(31-22)26-18(2)30-27-23(26)9-6-14-29-27;1-13-14-2-4-15(5-3-14)22(13)32-25-20(29)12-31-26(34-25)21-19-10-18(28)11-30-24(19)33-23(21)16-6-8-17(27)9-7-16;1-14-15-7-9-17(10-8-15)22(14)31-25-20(28)13-30-26(33-25)21-19-11-18(27)12-29-24(19)32-23(21)16-5-3-2-4-6-16;1-14-16-6-8-17(9-7-16)20(14)13-21-18-10-12-30(3)25(18)29-24(28-21)22-15(2)27-23-19(22)5-4-11-26-23;1-12-14-5-7-15(8-6-14)17(12)10-19-18(23)11-25-22(27-19)20-13(2)26-21-16(20)4-3-9-24-21/h3-9,14,16-17,19-20,24H,10-13,15H2,1-2H3,(H,29,30);6-15,22H,2-5H2,1H3,(H,30,33)(H,31,32,34);2-6,11-15,17,22H,7-10H2,1H3,(H,29,32)(H,30,31,33);4-5,10-12,14,16-17,20H,6-9,13H2,1-3H3,(H,26,27);3-4,9,11-12,14-15,17H,5-8,10H2,1-2H3,(H,24,26)
• InChIKey: VKGVUQZXBHIPLA-UHFFFAOYSA-N
• XLogP: 29.67
• TPSA: 301.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2095.61
LogP ≤ 5	29.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 161322087) is 5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine is CC1C2CCC(CC2)C1Nc1nc(-c2c(-c3ccc(F)cc3)[nH]c3ncc(F)cc23)ncc1F.CC1C2CCC(CC2)C1Nc1nc(-c2c(-c3ccccc3)[nH]c3ncc(F)cc23)ncc1F.Cc1[nH]c2ncccc2c1-c1nc(CC2C3CCC(CC3)C2C)c2ccn(C)c2n1.Cc1[nH]c2ncccc2c1-c1nc(CC2C3CCC(CC3)C2C)cc(-c2ccccc2)n1.Cc1[nH]c2ncccc2c1-c1ncc(F)c(CC2C3CCC(CC3)C2C)n1.

What is the InChIKey of 5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is VKGVUQZXBHIPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4.C26H24F3N5.C26H25F2N5.C25H29N5.C22H25FN4/c1-17-19-10-12-20(13-11-19)24(17)15-22-16-25(21-7-4-3-5-8-21)32-28(31-22)26-18(2)30-27-23(26)9-6-14-29-27;1-13-14-2-4-15(5-3-14)22(13)32-25-20(29)12-31-26(34-25)21-19-10-18(28)11-30-24(19)33-23(21)16-6-8-17(27)9-7-16;1-14-15-7-9-17(10-8-15)22(14)31-25-20(28)13-30-26(33-25)21-19-11-18(27)12-29-24(19)32-23(21)16-5-3-2-4-6-16;1-14-16-6-8-17(9-7-16)20(14)13-21-18-10-12-30(3)25(18)29-24(28-21)22-15(2)27-23-19(22)5-4-11-26-23;1-12-14-5-7-15(8-6-14)17(12)10-19-18(23)11-25-22(27-19)20-13(2)26-21-16(20)4-3-9-24-21/h3-9,14,16-17,19-20,24H,10-13,15H2,1-2H3,(H,29,30);6-15,22H,2-5H2,1H3,(H,30,33)(H,31,32,34);2-6,11-15,17,22H,7-10H2,1H3,(H,29,32)(H,30,31,33);4-5,10-12,14,16-17,20H,6-9,13H2,1-3H3,(H,26,27);3-4,9,11-12,14-15,17H,5-8,10H2,1-2H3,(H,24,26).

What are the key properties of 5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine?

5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 2095.61 g/mol, XLogP of 29.67, 18 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine;7-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 161322087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).