7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine

C130H123Cl5F3N25O4S — CID 159759529

About 7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine

7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 159759529) has the molecular formula C130H123Cl5F3N25O4S and a molecular weight of 2365.91 g/mol. Its IUPAC name is 7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine
• PubChem CID: 159759529
• Molecular Formula: C130H123Cl5F3N25O4S
• Molecular Weight: 2365.91 g/mol
• Exact Mass: 2361.83
• IUPAC Name: 7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine
• SMILES: CC1C2CCC(CC2)C1Cc1cc(-c2cc3ccccc3o2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.CC1C2CCC(CC2)C1Cc1cc(-c2ccoc2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cc3ccccc3o2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cc3ccccc3s2)c1F.CC[C@@H](Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccco2)c1F)C(C)(C)C
• InChI: InChI=1S/C28H25ClFN5O.C28H25ClFN5S.C28H26ClN5O.C24H24ClN5O.C22H23ClFN5O/c2*1-14-15-6-8-16(9-7-15)18(14)11-20-24(30)26(22-10-17-4-2-3-5-21(17)36-22)35-27(33-20)19-12-31-28-25(19)34-23(29)13-32-28;1-15-16-6-8-17(9-7-16)20(15)11-19-12-22(24-10-18-4-2-3-5-23(18)35-24)33-27(32-19)21-13-30-28-26(21)34-25(29)14-31-28;1-13-14-2-4-15(5-3-14)18(13)8-17-9-20(16-6-7-31-12-16)29-23(28-17)19-10-26-24-22(19)30-21(25)11-27-24;1-5-12(22(2,3)4)9-14-17(24)19(15-7-6-8-30-15)29-20(27-14)13-10-25-21-18(13)28-16(23)11-26-21/h2*2-5,10,12-16,18H,6-9,11H2,1H3,(H,31,32);2-5,10,12-17,20H,6-9,11H2,1H3,(H,30,31);6-7,9-15,18H,2-5,8H2,1H3,(H,26,27);6-8,10-12H,5,9H2,1-4H3,(H,25,26)/t;;;;12-/m....0/s1
• InChIKey: NERSGVLYZYDHSP-RQZVNLNJSA-N
• XLogP: 34.06
• TPSA: 389.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2365.91
LogP ≤ 5	34.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine?

The IUPAC name of 7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine (CID 159759529) is 7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine.

What is the SMILES notation for 7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine?

The canonical SMILES for 7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine is CC1C2CCC(CC2)C1Cc1cc(-c2cc3ccccc3o2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.CC1C2CCC(CC2)C1Cc1cc(-c2ccoc2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cc3ccccc3o2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cc3ccccc3s2)c1F.CC[C@@H](Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccco2)c1F)C(C)(C)C.

What is the InChIKey of 7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine?

The InChIKey is NERSGVLYZYDHSP-RQZVNLNJSA-N. The full InChI is InChI=1S/C28H25ClFN5O.C28H25ClFN5S.C28H26ClN5O.C24H24ClN5O.C22H23ClFN5O/c2*1-14-15-6-8-16(9-7-15)18(14)11-20-24(30)26(22-10-17-4-2-3-5-21(17)36-22)35-27(33-20)19-12-31-28-25(19)34-23(29)13-32-28;1-15-16-6-8-17(9-7-16)20(15)11-19-12-22(24-10-18-4-2-3-5-23(18)35-24)33-27(32-19)21-13-30-28-26(21)34-25(29)14-31-28;1-13-14-2-4-15(5-3-14)18(13)8-17-9-20(16-6-7-31-12-16)29-23(28-17)19-10-26-24-22(19)30-21(25)11-27-24;1-5-12(22(2,3)4)9-14-17(24)19(15-7-6-8-30-15)29-20(27-14)13-10-25-21-18(13)28-16(23)11-26-21/h2*2-5,10,12-16,18H,6-9,11H2,1H3,(H,31,32);2-5,10,12-17,20H,6-9,11H2,1H3,(H,30,31);6-7,9-15,18H,2-5,8H2,1H3,(H,26,27);6-8,10-12H,5,9H2,1-4H3,(H,25,26)/t;;;;12-/m....0/s1.

What are the key properties of 7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine?

7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 2365.91 g/mol, XLogP of 34.06, 21 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(1-benzofuran-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzofuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-(furan-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 159759529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).