bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane

C104H111Br4F3N40OS — CID 158073936

About bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane

bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane (PubChem CID 158073936) has the molecular formula C104H111Br4F3N40OS and a molecular weight of 2345.99 g/mol. Its IUPAC name is bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane.

Molecular Properties

• Compound Name: bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane
• PubChem CID: 158073936
• Molecular Formula: C104H111Br4F3N40OS
• Molecular Weight: 2345.99 g/mol
• Exact Mass: 2340.63
• IUPAC Name: bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane
• SMILES: CC1CN(c2nccc(-c3cnc4cnc(Br)cn34)n2)C(C)C(C2=CCN=C2)N1.CC1CN(c2nccc(-c3cnc4cnc(Br)cn34)n2)C(C)C(C2=CCN=C2)N1.CCN1CCN(c2ccnc(-c3cnc4cnc(Br)cn34)n2)C(C)C1C1=CCN=C1.CCN1CCN(c2ccnc(-c3cnc4cnc(Br)cn34)n2)C(C)C1C1=CCN=C1.CS(C)(=O)=NC1CC(C2=CCN=C2)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
• InChI: InChI=1S/C22H23F3N8OS.2C21H23BrN8.2C20H21BrN8/c1-35(2,34)31-16-7-15(14-3-5-26-8-14)11-32(12-16)19-4-6-27-21(30-19)17-9-29-20-10-28-18(13-33(17)20)22(23,24)25;2*1-3-28-8-9-29(14(2)20(28)15-4-6-23-10-15)18-5-7-24-21(27-18)16-11-26-19-12-25-17(22)13-30(16)19;2*1-12-10-28(13(2)19(26-12)14-3-5-22-7-14)20-23-6-4-15(27-20)16-8-25-18-9-24-17(21)11-29(16)18/h3-4,6,8-10,13,15-16H,5,7,11-12H2,1-2H3;2*4-5,7,10-14,20H,3,6,8-9H2,1-2H3;2*3-4,6-9,11-13,19,26H,5,10H2,1-2H3
• InChIKey: FMDKGDKIWQLQIT-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 417.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 41
• Rotatable Bonds: 18
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2345.99
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane?

The IUPAC name of bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane (CID 158073936) is bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane.

What is the SMILES notation for bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane?

The canonical SMILES for bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane is CC1CN(c2nccc(-c3cnc4cnc(Br)cn34)n2)C(C)C(C2=CCN=C2)N1.CC1CN(c2nccc(-c3cnc4cnc(Br)cn34)n2)C(C)C(C2=CCN=C2)N1.CCN1CCN(c2ccnc(-c3cnc4cnc(Br)cn34)n2)C(C)C1C1=CCN=C1.CCN1CCN(c2ccnc(-c3cnc4cnc(Br)cn34)n2)C(C)C1C1=CCN=C1.CS(C)(=O)=NC1CC(C2=CCN=C2)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.

What is the InChIKey of bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane?

The InChIKey is FMDKGDKIWQLQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8OS.2C21H23BrN8.2C20H21BrN8/c1-35(2,34)31-16-7-15(14-3-5-26-8-14)11-32(12-16)19-4-6-27-21(30-19)17-9-29-20-10-28-18(13-33(17)20)22(23,24)25;2*1-3-28-8-9-29(14(2)20(28)15-4-6-23-10-15)18-5-7-24-21(27-18)16-11-26-19-12-25-17(22)13-30(16)19;2*1-12-10-28(13(2)19(26-12)14-3-5-22-7-14)20-23-6-4-15(27-20)16-8-25-18-9-24-17(21)11-29(16)18/h3-4,6,8-10,13,15-16H,5,7,11-12H2,1-2H3;2*4-5,7,10-14,20H,3,6,8-9H2,1-2H3;2*3-4,6-9,11-13,19,26H,5,10H2,1-2H3.

What are the key properties of bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane?

bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane has a molecular weight of 2345.99 g/mol, XLogP of 13.89, 18 rotatable bonds, 2 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane is sourced from PubChem (CID 158073936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).