6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine

C113H117ClF7N23O — CID 158517685

About 6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine

6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine (PubChem CID 158517685) has the molecular formula C113H117ClF7N23O and a molecular weight of 1981.78 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine
• PubChem CID: 158517685
• Molecular Formula: C113H117ClF7N23O
• Molecular Weight: 1981.78 g/mol
• Exact Mass: 1979.94
• IUPAC Name: 6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1cc(-c2ccc(F)c(F)c2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccc(F)cc2Cl)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCOCC3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1
• InChI: InChI=1S/C31H36FN7.C30H33FN6O.C26H24ClF2N5.C26H24F3N5/c1-19-20-3-5-22(6-4-20)29(19)36-28-16-27(21-7-9-24(10-8-21)39-13-11-38(2)12-14-39)35-31(37-28)26-18-34-30-25(26)15-23(32)17-33-30;1-18-19-2-4-21(5-3-19)28(18)35-27-15-26(20-6-8-23(9-7-20)37-10-12-38-13-11-37)34-30(36-27)25-17-33-29-24(25)14-22(31)16-32-29;1-13-14-2-4-15(5-3-14)24(13)33-23-10-22(18-7-6-16(28)9-21(18)27)32-26(34-23)20-12-31-25-19(20)8-17(29)11-30-25;1-13-14-2-4-15(5-3-14)24(13)33-23-10-22(16-6-7-20(28)21(29)8-16)32-26(34-23)19-12-31-25-18(19)9-17(27)11-30-25/h7-10,15-20,22,29H,3-6,11-14H2,1-2H3,(H,33,34)(H,35,36,37);6-9,14-19,21,28H,2-5,10-13H2,1H3,(H,32,33)(H,34,35,36);2*6-15,24H,2-5H2,1H3,(H,30,31)(H,32,33,34)
• InChIKey: HLVGLCAQLVDIFH-UHFFFAOYSA-N
• XLogP: 24.91
• TPSA: 284.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1981.78
LogP ≤ 5	24.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine?

The IUPAC name of 6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine (CID 158517685) is 6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine.

What is the SMILES notation for 6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine?

The canonical SMILES for 6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1cc(-c2ccc(F)c(F)c2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccc(F)cc2Cl)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCOCC3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.

What is the InChIKey of 6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine?

The InChIKey is HLVGLCAQLVDIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7.C30H33FN6O.C26H24ClF2N5.C26H24F3N5/c1-19-20-3-5-22(6-4-20)29(19)36-28-16-27(21-7-9-24(10-8-21)39-13-11-38(2)12-14-39)35-31(37-28)26-18-34-30-25(26)15-23(32)17-33-30;1-18-19-2-4-21(5-3-19)28(18)35-27-15-26(20-6-8-23(9-7-20)37-10-12-38-13-11-37)34-30(36-27)25-17-33-29-24(25)14-22(31)16-32-29;1-13-14-2-4-15(5-3-14)24(13)33-23-10-22(18-7-6-16(28)9-21(18)27)32-26(34-23)20-12-31-25-19(20)8-17(29)11-30-25;1-13-14-2-4-15(5-3-14)24(13)33-23-10-22(16-6-7-20(28)21(29)8-16)32-26(34-23)19-12-31-25-18(19)9-17(27)11-30-25/h7-10,15-20,22,29H,3-6,11-14H2,1-2H3,(H,33,34)(H,35,36,37);6-9,14-19,21,28H,2-5,10-13H2,1H3,(H,32,33)(H,34,35,36);2*6-15,24H,2-5H2,1H3,(H,30,31)(H,32,33,34).

What are the key properties of 6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine?

6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine has a molecular weight of 1981.78 g/mol, XLogP of 24.91, 18 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(3,4-difluorophenyl)-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-(4-methylpiperazin-1-yl)phenyl]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-morpholin-4-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 158517685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).