bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine)

C80H78Cl2F6N30O2 — CID 158106355

About bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine)

bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine) (PubChem CID 158106355) has the molecular formula C80H78Cl2F6N30O2 and a molecular weight of 1676.61 g/mol. Its IUPAC name is bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine).

Molecular Properties

• Compound Name: bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine)
• PubChem CID: 158106355
• Molecular Formula: C80H78Cl2F6N30O2
• Molecular Weight: 1676.61 g/mol
• Exact Mass: 1674.62
• IUPAC Name: bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine)
• SMILES: CC1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C2=CCC=N2)O1.CC1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C2=CCC=N2)O1.CC1CN(c2nccc(-c3cnc4cnc(Cl)cn34)n2)C(C)C(C2=CCN=C2)N1.CC1CN(c2nccc(-c3cnc4cnc(Cl)cn34)n2)C(C)C(C2=CCN=C2)N1
• InChI: InChI=1S/2C20H21ClN8.2C20H18F3N7O/c2*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;2*1-12-9-29(10-15(31-12)13-3-2-5-24-13)17-4-6-25-19(28-17)14-7-27-18-8-26-16(11-30(14)18)20(21,22)23/h2*3-4,6-9,11-13,19,26H,5,10H2,1-2H3;2*3-8,11-12,15H,2,9-10H2,1H3
• InChIKey: FPWQDOXBIZLMLU-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 328.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1676.61
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine)?

The IUPAC name of bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine) (CID 158106355) is bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine).

What is the SMILES notation for bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine)?

The canonical SMILES for bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine) is CC1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C2=CCC=N2)O1.CC1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C2=CCC=N2)O1.CC1CN(c2nccc(-c3cnc4cnc(Cl)cn34)n2)C(C)C(C2=CCN=C2)N1.CC1CN(c2nccc(-c3cnc4cnc(Cl)cn34)n2)C(C)C(C2=CCN=C2)N1.

What is the InChIKey of bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine)?

The InChIKey is FPWQDOXBIZLMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21ClN8.2C20H18F3N7O/c2*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;2*1-12-9-29(10-15(31-12)13-3-2-5-24-13)17-4-6-25-19(28-17)14-7-27-18-8-26-16(11-30(14)18)20(21,22)23/h2*3-4,6-9,11-13,19,26H,5,10H2,1-2H3;2*3-8,11-12,15H,2,9-10H2,1H3.

What are the key properties of bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine)?

bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine) has a molecular weight of 1676.61 g/mol, XLogP of 11.13, 12 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-chloro-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(2-methyl-6-(3H-pyrrol-5-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine) is sourced from PubChem (CID 158106355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).