6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide

C134H130F5N29O2S — CID 159388604

About 6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide

6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide (PubChem CID 159388604) has the molecular formula C134H130F5N29O2S and a molecular weight of 2305.77 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide
• PubChem CID: 159388604
• Molecular Formula: C134H130F5N29O2S
• Molecular Weight: 2305.77 g/mol
• Exact Mass: 2304.06
• IUPAC Name: 6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide
• SMILES: CC1C2CCC(CC2)C1Cc1cc(-c2ccn(C)c2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Cc1cc(-c2cncnc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2cc3ccccc3o2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2cc3ccccc3s2)nc(-c2c[nH]c3ncc(F)cc23)n1.O=C(NC1CCCC(Nc2cc(-c3ccccc3)nc(-c3c[nH]c4ncc(F)cc34)n2)C1)C1=CCN=N1
• InChI: InChI=1S/C28H26FN5O.C28H26FN5S.C27H25FN8O.C26H28FN5.C25H25FN6/c2*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;28-17-11-20-21(15-30-25(20)29-14-17)26-34-23(16-5-2-1-3-6-16)13-24(35-26)32-18-7-4-8-19(12-18)33-27(37)22-9-10-31-36-22;1-15-16-3-5-17(6-4-16)21(15)10-20-11-24(18-7-8-32(2)14-18)31-26(30-20)23-13-29-25-22(23)9-19(27)12-28-25;1-14-15-2-4-16(5-3-15)20(14)7-19-8-23(17-9-27-13-28-10-17)32-25(31-19)22-12-30-24-21(22)6-18(26)11-29-24/h2*2-5,10-17,26H,6-9H2,1H3,(H,30,31)(H,32,33,34);1-3,5-6,9,11,13-15,18-19H,4,7-8,10,12H2,(H,29,30)(H,33,37)(H,32,34,35);7-9,11-17,21H,3-6,10H2,1-2H3,(H,28,29);6,8-16,20H,2-5,7H2,1H3,(H,29,30)
• InChIKey: LLUZYZNBBYYOCN-UHFFFAOYSA-N
• XLogP: 30.11
• TPSA: 406.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2305.77
LogP ≤ 5	30.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide?

The IUPAC name of 6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide (CID 159388604) is 6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide.

What is the SMILES notation for 6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide?

The canonical SMILES for 6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide is CC1C2CCC(CC2)C1Cc1cc(-c2ccn(C)c2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Cc1cc(-c2cncnc2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2cc3ccccc3o2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2cc3ccccc3s2)nc(-c2c[nH]c3ncc(F)cc23)n1.O=C(NC1CCCC(Nc2cc(-c3ccccc3)nc(-c3c[nH]c4ncc(F)cc34)n2)C1)C1=CCN=N1.

What is the InChIKey of 6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide?

The InChIKey is LLUZYZNBBYYOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O.C28H26FN5S.C27H25FN8O.C26H28FN5.C25H25FN6/c2*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;28-17-11-20-21(15-30-25(20)29-14-17)26-34-23(16-5-2-1-3-6-16)13-24(35-26)32-18-7-4-8-19(12-18)33-27(37)22-9-10-31-36-22;1-15-16-3-5-17(6-4-16)21(15)10-20-11-24(18-7-8-32(2)14-18)31-26(30-20)23-13-29-25-22(23)9-19(27)12-28-25;1-14-15-2-4-16(5-3-15)20(14)7-19-8-23(17-9-27-13-28-10-17)32-25(31-19)22-12-30-24-21(22)6-18(26)11-29-24/h2*2-5,10-17,26H,6-9H2,1H3,(H,30,31)(H,32,33,34);1-3,5-6,9,11,13-15,18-19H,4,7-8,10,12H2,(H,29,30)(H,33,37)(H,32,34,35);7-9,11-17,21H,3-6,10H2,1-2H3,(H,28,29);6,8-16,20H,2-5,7H2,1H3,(H,29,30).

What are the key properties of 6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide?

6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide has a molecular weight of 2305.77 g/mol, XLogP of 30.11, 22 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-benzofuran-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(1-benzothiophen-2-yl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(1-methylpyrrol-3-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-pyrimidin-5-ylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-3H-pyrazole-5-carboxamide is sourced from PubChem (CID 159388604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).