6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine

C136H136F8N26O2 — CID 159371364

About 6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine

6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 159371364) has the molecular formula C136H136F8N26O2 and a molecular weight of 2318.75 g/mol. Its IUPAC name is 6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine
• PubChem CID: 159371364
• Molecular Formula: C136H136F8N26O2
• Molecular Weight: 2318.75 g/mol
• Exact Mass: 2317.12
• IUPAC Name: 6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1cc(-c2ccc([N+](=O)[O-])cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2cccc(C(F)(F)F)c2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccccc2C2CC2)nc(-c2c[nH]c3ncc(F)cc23)n1.Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1.Cc1ccccc1-c1cc(NC2C3CCC(CC3)C2C)nc(-c2c[nH]c3ncc(F)cc23)n1
• InChI: InChI=1S/C29H30FN5.C27H25F4N5.2C27H28FN5.C26H25FN6O2/c1-16-17-6-10-19(11-7-17)27(16)34-26-13-25(22-5-3-2-4-21(22)18-8-9-18)33-29(35-26)24-15-32-28-23(24)12-20(30)14-31-28;1-14-15-5-7-16(8-6-15)24(14)35-23-11-22(17-3-2-4-18(9-17)27(29,30)31)34-26(36-23)21-13-33-25-20(21)10-19(28)12-32-25;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;1-15-5-3-4-6-20(15)23-12-24(32-25-16(2)17-7-9-18(25)10-8-17)33-27(31-23)22-14-30-26-21(22)11-19(28)13-29-26;1-14-15-2-4-17(5-3-15)24(14)31-23-11-22(16-6-8-19(9-7-16)33(34)35)30-26(32-23)21-13-29-25-20(21)10-18(27)12-28-25/h2-5,12-19,27H,6-11H2,1H3,(H,31,32)(H,33,34,35);2-4,9-16,24H,5-8H2,1H3,(H,32,33)(H,34,35,36);3-6,11-14,16-17,19,25H,7-10H2,1-2H3,(H,29,30)(H,31,32,33);3-6,11-14,16-18,25H,7-10H2,1-2H3,(H,29,30)(H,31,32,33);6-15,17,24H,2-5H2,1H3,(H,28,29)(H,30,31,32)
• InChIKey: LJUBVVNKJIWOHP-UHFFFAOYSA-N
• XLogP: 32.73
• TPSA: 375.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2318.75
LogP ≤ 5	32.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine?

The IUPAC name of 6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 159371364) is 6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine.

What is the SMILES notation for 6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine?

The canonical SMILES for 6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1cc(-c2ccc([N+](=O)[O-])cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2cccc(C(F)(F)F)c2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccccc2C2CC2)nc(-c2c[nH]c3ncc(F)cc23)n1.Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1.Cc1ccccc1-c1cc(NC2C3CCC(CC3)C2C)nc(-c2c[nH]c3ncc(F)cc23)n1.

What is the InChIKey of 6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine?

The InChIKey is LJUBVVNKJIWOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5.C27H25F4N5.2C27H28FN5.C26H25FN6O2/c1-16-17-6-10-19(11-7-17)27(16)34-26-13-25(22-5-3-2-4-21(22)18-8-9-18)33-29(35-26)24-15-32-28-23(24)12-20(30)14-31-28;1-14-15-5-7-16(8-6-15)24(14)35-23-11-22(17-3-2-4-18(9-17)27(29,30)31)34-26(36-23)21-13-33-25-20(21)10-19(28)12-32-25;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;1-15-5-3-4-6-20(15)23-12-24(32-25-16(2)17-7-9-18(25)10-8-17)33-27(31-23)22-14-30-26-21(22)11-19(28)13-29-26;1-14-15-2-4-17(5-3-15)24(14)31-23-11-22(16-6-8-19(9-7-16)33(34)35)30-26(32-23)21-13-29-25-20(21)10-18(27)12-28-25/h2-5,12-19,27H,6-11H2,1H3,(H,31,32)(H,33,34,35);2-4,9-16,24H,5-8H2,1H3,(H,32,33)(H,34,35,36);3-6,11-14,16-17,19,25H,7-10H2,1-2H3,(H,29,30)(H,31,32,33);3-6,11-14,16-18,25H,7-10H2,1-2H3,(H,29,30)(H,31,32,33);6-15,17,24H,2-5H2,1H3,(H,28,29)(H,30,31,32).

What are the key properties of 6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine?

6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 2318.75 g/mol, XLogP of 32.73, 22 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-cyclopropylphenyl)-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-(2-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-(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-(4-nitrophenyl)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-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 159371364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).