6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine

C123H117F5N20O2 — CID 157102063

About 6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine

6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine (PubChem CID 157102063) has the molecular formula C123H117F5N20O2 and a molecular weight of 2002.42 g/mol. Its IUPAC name is 6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine
• PubChem CID: 157102063
• Molecular Formula: C123H117F5N20O2
• Molecular Weight: 2002.42 g/mol
• Exact Mass: 2000.96
• IUPAC Name: 6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccc(Oc3ccccc3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccccc2-c2ccccc2)nc(-c2c[nH]c3ncc(F)cc23)n1.COc1ccc(-c2cc(NC3C4CCC(CC4)C3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1F
• InChI: InChI=1S/C32H30FN5O.2C32H30FN5.C27H27F2N5O/c1-19-20-7-9-22(10-8-20)30(19)37-29-16-28(21-11-13-25(14-12-21)39-24-5-3-2-4-6-24)36-32(38-29)27-18-35-31-26(27)15-23(33)17-34-31;1-19-20-11-13-22(14-12-20)30(19)37-29-16-28(25-10-6-5-9-24(25)21-7-3-2-4-8-21)36-32(38-29)27-18-35-31-26(27)15-23(33)17-34-31;1-19-20-7-13-24(14-8-20)30(19)37-29-16-28(23-11-9-22(10-12-23)21-5-3-2-4-6-21)36-32(38-29)27-18-35-31-26(27)15-25(33)17-34-31;1-14-15-3-5-16(6-4-15)25(14)33-24-11-22(17-7-8-23(35-2)21(29)9-17)32-27(34-24)20-13-31-26-19(20)10-18(28)12-30-26/h2-6,11-20,22,30H,7-10H2,1H3,(H,34,35)(H,36,37,38);2-10,15-20,22,30H,11-14H2,1H3,(H,34,35)(H,36,37,38);2-6,9-12,15-20,24,30H,7-8,13-14H2,1H3,(H,34,35)(H,36,37,38);7-16,25H,3-6H2,1-2H3,(H,30,31)(H,32,33,34)
• InChIKey: AFWMTPUCVQJCMY-UHFFFAOYSA-N
• XLogP: 29.52
• TPSA: 284.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2002.42
LogP ≤ 5	29.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine?

The IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine (CID 157102063) is 6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine.

What is the SMILES notation for 6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine?

The canonical SMILES for 6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccc(Oc3ccccc3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccccc2-c2ccccc2)nc(-c2c[nH]c3ncc(F)cc23)n1.COc1ccc(-c2cc(NC3C4CCC(CC4)C3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1F.

What is the InChIKey of 6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine?

The InChIKey is AFWMTPUCVQJCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O.2C32H30FN5.C27H27F2N5O/c1-19-20-7-9-22(10-8-20)30(19)37-29-16-28(21-11-13-25(14-12-21)39-24-5-3-2-4-6-24)36-32(38-29)27-18-35-31-26(27)15-23(33)17-34-31;1-19-20-11-13-22(14-12-20)30(19)37-29-16-28(25-10-6-5-9-24(25)21-7-3-2-4-8-21)36-32(38-29)27-18-35-31-26(27)15-23(33)17-34-31;1-19-20-7-13-24(14-8-20)30(19)37-29-16-28(23-11-9-22(10-12-23)21-5-3-2-4-6-21)36-32(38-29)27-18-35-31-26(27)15-25(33)17-34-31;1-14-15-3-5-16(6-4-15)25(14)33-24-11-22(17-7-8-23(35-2)21(29)9-17)32-27(34-24)20-13-31-26-19(20)10-18(28)12-30-26/h2-6,11-20,22,30H,7-10H2,1H3,(H,34,35)(H,36,37,38);2-10,15-20,22,30H,11-14H2,1H3,(H,34,35)(H,36,37,38);2-6,9-12,15-20,24,30H,7-8,13-14H2,1H3,(H,34,35)(H,36,37,38);7-16,25H,3-6H2,1-2H3,(H,30,31)(H,32,33,34).

What are the key properties of 6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine?

6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine has a molecular weight of 2002.42 g/mol, XLogP of 29.52, 21 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluoro-4-methoxyphenyl)-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-(4-phenoxyphenyl)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-phenylphenyl)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-phenylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 157102063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).