3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine

C123H128F6N22O2 — CID 157321059

About 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine

3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine (PubChem CID 157321059) has the molecular formula C123H128F6N22O2 and a molecular weight of 2060.52 g/mol. Its IUPAC name is 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine
• PubChem CID: 157321059
• Molecular Formula: C123H128F6N22O2
• Molecular Weight: 2060.52 g/mol
• Exact Mass: 2059.05
• IUPAC Name: 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine
• SMILES: CC[C@@H](Cc1cc(-c2ccccc2)nc(-c2c[nH]c3ncc(F)cc23)n1)C(C)(C)C.CC[C@@H](Cc1cc(-c2ccco2)nc(-c2c[nH]c3ncc(F)cc23)n1)C(C)(C)C.CC[C@@H](Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccccc2)c1F)C(C)(C)C.C[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3nc(F)ccc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccco2)nc(-c2c[nH]c3nc(F)ccc23)n1
• InChI: InChI=1S/C26H26FN5.C25H26F2N4.C25H27FN4.C24H24FN5O.C23H25FN4O/c1-15-16-7-9-18(10-8-16)24(15)31-23-13-21(17-5-3-2-4-6-17)29-26(32-23)20-14-28-25-19(20)11-12-22(27)30-25;1-5-16(25(2,3)4)11-20-21(27)22(15-9-7-6-8-10-15)31-24(30-20)19-14-29-23-18(19)12-17(26)13-28-23;1-5-17(25(2,3)4)11-19-13-22(16-9-7-6-8-10-16)30-24(29-19)21-15-28-23-20(21)12-18(26)14-27-23;1-13-14-4-6-15(7-5-14)22(13)29-21-11-18(19-3-2-10-31-19)27-24(30-21)17-12-26-23-16(17)8-9-20(25)28-23;1-5-14(23(2,3)4)9-16-11-19(20-7-6-8-29-20)28-22(27-16)18-13-26-21-17(18)10-15(24)12-25-21/h2-6,11-16,18,24H,7-10H2,1H3,(H,28,30)(H,29,31,32);6-10,12-14,16H,5,11H2,1-4H3,(H,28,29);6-10,12-15,17H,5,11H2,1-4H3,(H,27,28);2-3,8-15,22H,4-7H2,1H3,(H,26,28)(H,27,29,30);6-8,10-14H,5,9H2,1-4H3,(H,25,26)/t15-,16?,18?,24+;16-;17-;13-,14?,15?,22+;14-/m00000/s1
• InChIKey: BEDZMMKRJCJLNI-UBTCUUHVSA-N
• XLogP: 30.77
• TPSA: 322.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2060.52
LogP ≤ 5	30.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine?

The IUPAC name of 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine (CID 157321059) is 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine.

What is the SMILES notation for 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine?

The canonical SMILES for 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine is CC[C@@H](Cc1cc(-c2ccccc2)nc(-c2c[nH]c3ncc(F)cc23)n1)C(C)(C)C.CC[C@@H](Cc1cc(-c2ccco2)nc(-c2c[nH]c3ncc(F)cc23)n1)C(C)(C)C.CC[C@@H](Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccccc2)c1F)C(C)(C)C.C[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccccc2)nc(-c2c[nH]c3nc(F)ccc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccco2)nc(-c2c[nH]c3nc(F)ccc23)n1.

What is the InChIKey of 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine?

The InChIKey is BEDZMMKRJCJLNI-UBTCUUHVSA-N. The full InChI is InChI=1S/C26H26FN5.C25H26F2N4.C25H27FN4.C24H24FN5O.C23H25FN4O/c1-15-16-7-9-18(10-8-16)24(15)31-23-13-21(17-5-3-2-4-6-17)29-26(32-23)20-14-28-25-19(20)11-12-22(27)30-25;1-5-16(25(2,3)4)11-20-21(27)22(15-9-7-6-8-10-15)31-24(30-20)19-14-29-23-18(19)12-17(26)13-28-23;1-5-17(25(2,3)4)11-19-13-22(16-9-7-6-8-10-16)30-24(29-19)21-15-28-23-20(21)12-18(26)14-27-23;1-13-14-4-6-15(7-5-14)22(13)29-21-11-18(19-3-2-10-31-19)27-24(30-21)17-12-26-23-16(17)8-9-20(25)28-23;1-5-14(23(2,3)4)9-16-11-19(20-7-6-8-29-20)28-22(27-16)18-13-26-21-17(18)10-15(24)12-25-21/h2-6,11-16,18,24H,7-10H2,1H3,(H,28,30)(H,29,31,32);6-10,12-14,16H,5,11H2,1-4H3,(H,28,29);6-10,12-15,17H,5,11H2,1-4H3,(H,27,28);2-3,8-15,22H,4-7H2,1H3,(H,26,28)(H,27,29,30);6-8,10-14H,5,9H2,1-4H3,(H,25,26)/t15-,16?,18?,24+;16-;17-;13-,14?,15?,22+;14-/m00000/s1.

What are the key properties of 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine?

3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine has a molecular weight of 2060.52 g/mol, XLogP of 30.77, 23 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-phenylpyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-phenylpyrimidin-4-amine is sourced from PubChem (CID 157321059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).