7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine

C120H115Cl4F3N24S — CID 157155093

About 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine

7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine (PubChem CID 157155093) has the molecular formula C120H115Cl4F3N24S and a molecular weight of 2124.28 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine
• PubChem CID: 157155093
• Molecular Formula: C120H115Cl4F3N24S
• Molecular Weight: 2124.28 g/mol
• Exact Mass: 2120.82
• IUPAC Name: 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine
• SMILES: C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(C#Cc2ccccc2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-n2ccc3ccccc32)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N(c2ccccc2)c2ccccc2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCN(c3cc4ccccc4s3)CC2)c1F
• InChI: InChI=1S/C32H33ClFN7S.C32H30ClFN6.C28H26ClFN6.C28H26ClN5/c1-18-19-6-8-20(9-7-19)22(18)15-24-28(34)32(39-30(37-24)23-16-35-31-29(23)38-26(33)17-36-31)41-12-10-40(11-13-41)27-14-21-4-2-3-5-25(21)42-27;1-19-20-12-14-21(15-13-20)24(19)16-26-28(34)32(40(22-8-4-2-5-9-22)23-10-6-3-7-11-23)39-30(37-26)25-17-35-31-29(25)38-27(33)18-36-31;1-15-16-6-8-17(9-7-16)19(15)12-21-24(30)28(36-11-10-18-4-2-3-5-22(18)36)35-26(33-21)20-13-31-27-25(20)34-23(29)14-32-27;1-17-19-8-10-20(11-9-19)23(17)14-22-13-21(12-7-18-5-3-2-4-6-18)32-27(33-22)24-15-30-28-26(24)34-25(29)16-31-28/h2-5,14,16-20,22H,6-13,15H2,1H3,(H,35,36);2-11,17-21,24H,12-16H2,1H3,(H,35,36);2-5,10-11,13-17,19H,6-9,12H2,1H3,(H,31,32);2-6,13,15-17,19-20,23H,8-11,14H2,1H3,(H,30,31)/t18-,19?,20?,22+;19-,20?,21?,24+;15-,16?,17?,19+;17-,19?,20?,23+/m0000/s1
• InChIKey: ALSCTLLBNQZQIJ-BHNWLCGFSA-N
• XLogP: 28.50
• TPSA: 284.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2124.28
LogP ≤ 5	28.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine?

The IUPAC name of 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine (CID 157155093) is 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine.

What is the SMILES notation for 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine?

The canonical SMILES for 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine is C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(C#Cc2ccccc2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-n2ccc3ccccc32)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N(c2ccccc2)c2ccccc2)c1F.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCN(c3cc4ccccc4s3)CC2)c1F.

What is the InChIKey of 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine?

The InChIKey is ALSCTLLBNQZQIJ-BHNWLCGFSA-N. The full InChI is InChI=1S/C32H33ClFN7S.C32H30ClFN6.C28H26ClFN6.C28H26ClN5/c1-18-19-6-8-20(9-7-19)22(18)15-24-28(34)32(39-30(37-24)23-16-35-31-29(23)38-26(33)17-36-31)41-12-10-40(11-13-41)27-14-21-4-2-3-5-25(21)42-27;1-19-20-12-14-21(15-13-20)24(19)16-26-28(34)32(40(22-8-4-2-5-9-22)23-10-6-3-7-11-23)39-30(37-26)25-17-35-31-29(25)38-27(33)18-36-31;1-15-16-6-8-17(9-7-16)19(15)12-21-24(30)28(36-11-10-18-4-2-3-5-22(18)36)35-26(33-21)20-13-31-27-25(20)34-23(29)14-32-27;1-17-19-8-10-20(11-9-19)23(17)14-22-13-21(12-7-18-5-3-2-4-6-18)32-27(33-22)24-15-30-28-26(24)34-25(29)16-31-28/h2-5,14,16-20,22H,6-13,15H2,1H3,(H,35,36);2-11,17-21,24H,12-16H2,1H3,(H,35,36);2-5,10-11,13-17,19H,6-9,12H2,1H3,(H,31,32);2-6,13,15-17,19-20,23H,8-11,14H2,1H3,(H,30,31)/t18-,19?,20?,22+;19-,20?,21?,24+;15-,16?,17?,19+;17-,19?,20?,23+/m0000/s1.

What are the key properties of 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine?

7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine has a molecular weight of 2124.28 g/mol, XLogP of 28.50, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(2-phenylethynyl)pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-N,N-diphenylpyrimidin-4-amine is sourced from PubChem (CID 157155093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).