2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine

C117H115F4N21O4 — CID 160885465

About 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine

2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine (PubChem CID 160885465) has the molecular formula C117H115F4N21O4 and a molecular weight of 1955.34 g/mol. Its IUPAC name is 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine
• PubChem CID: 160885465
• Molecular Formula: C117H115F4N21O4
• Molecular Weight: 1955.34 g/mol
• Exact Mass: 1953.94
• IUPAC Name: 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1cc(-c2cc(-c3ccccc3)co2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2cc3c(o2)CCCC3)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccc(-c3ccccc3)o2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccc(-c3cccn3C)o2)nc(-c2c[nH]c3ncc(F)cc23)n1
• InChI: InChI=1S/2C30H28FN5O.C29H29FN6O.C28H30FN5O/c1-17-18-7-9-20(10-8-18)28(17)35-27-13-25(26-11-21(16-37-26)19-5-3-2-4-6-19)34-30(36-27)24-15-33-29-23(24)12-22(31)14-32-29;1-17-18-7-9-20(10-8-18)28(17)35-27-14-24(26-12-11-25(37-26)19-5-3-2-4-6-19)34-30(36-27)23-16-33-29-22(23)13-21(31)15-32-29;1-16-17-5-7-18(8-6-17)27(16)34-26-13-22(24-9-10-25(37-24)23-4-3-11-36(23)2)33-29(35-26)21-15-32-28-20(21)12-19(30)14-31-28;1-15-16-6-8-17(9-7-16)26(15)33-25-12-22(24-10-18-4-2-3-5-23(18)35-24)32-28(34-25)21-14-31-27-20(21)11-19(29)13-30-27/h2*2-6,11-18,20,28H,7-10H2,1H3,(H,32,33)(H,34,35,36);3-4,9-18,27H,5-8H2,1-2H3,(H,31,32)(H,33,34,35);10-17,26H,2-9H2,1H3,(H,30,31)(H,32,33,34)
• InChIKey: SNOPCPKIJLLKLR-UHFFFAOYSA-N
• XLogP: 27.84
• TPSA: 323.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1955.34
LogP ≤ 5	27.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine?

The IUPAC name of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine (CID 160885465) is 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine.

What is the SMILES notation for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine?

The canonical SMILES for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1cc(-c2cc(-c3ccccc3)co2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2cc3c(o2)CCCC3)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccc(-c3ccccc3)o2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccc(-c3cccn3C)o2)nc(-c2c[nH]c3ncc(F)cc23)n1.

What is the InChIKey of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine?

The InChIKey is SNOPCPKIJLLKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H28FN5O.C29H29FN6O.C28H30FN5O/c1-17-18-7-9-20(10-8-18)28(17)35-27-13-25(26-11-21(16-37-26)19-5-3-2-4-6-19)34-30(36-27)24-15-33-29-23(24)12-22(31)14-32-29;1-17-18-7-9-20(10-8-18)28(17)35-27-14-24(26-12-11-25(37-26)19-5-3-2-4-6-19)34-30(36-27)23-16-33-29-22(23)13-21(31)15-32-29;1-16-17-5-7-18(8-6-17)27(16)34-26-13-22(24-9-10-25(37-24)23-4-3-11-36(23)2)33-29(35-26)21-15-32-28-20(21)12-19(30)14-31-28;1-15-16-6-8-17(9-7-16)26(15)33-25-12-22(24-10-18-4-2-3-5-23(18)35-24)32-28(34-25)21-14-31-27-20(21)11-19(29)13-30-27/h2*2-6,11-18,20,28H,7-10H2,1H3,(H,32,33)(H,34,35,36);3-4,9-18,27H,5-8H2,1-2H3,(H,31,32)(H,33,34,35);10-17,26H,2-9H2,1H3,(H,30,31)(H,32,33,34).

What are the key properties of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine?

2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine has a molecular weight of 1955.34 g/mol, XLogP of 27.84, 19 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]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-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-phenylfuran-2-yl)pyrimidin-4-amine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 160885465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).