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

C₈₃H₇₈F₁₃N₂₉O — CID 161226120

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

3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]-5-fluoropyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[2-methyl-3-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);3-methyl-2-(2H-pyrrol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]morpholine (PubChem CID 161226120) has the molecular formula C₈₃H₇₈F₁₃N₂₉O and a molecular weight of 1744.71 g/mol. Its IUPAC name is 3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]-5-fluoropyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[2-methyl-3-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);3-methyl-2-(2H-pyrrol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

• Compound Name: 3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]-5-fluoropyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[2-methyl-3-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);3-methyl-2-(2H-pyrrol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]morpholine
• PubChem CID: 161226120
• Molecular Formula: C₈₃H₇₈F₁₃N₂₉O
• Molecular Weight: 1744.71 g/mol
• Exact Mass: 1743.67
• IUPAC Name: 3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]-5-fluoropyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[2-methyl-3-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);3-methyl-2-(2H-pyrrol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]morpholine
• SMILES: CC1C(C2=CCN=C2)CCCN1c1ccnc(-c2cnc3cnc(C(F)(F)F)cn23)n1.CC1C(C2=CCN=C2)CCCN1c1ccnc(-c2cnc3cnc(C(F)(F)F)cn23)n1.CC1C(C2=CCN=C2)OCCN1c1nccc(-c2cnc3cnc(C(F)(F)F)cn23)n1.CC1CN(c2ncc(F)c(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(C2=CCN=C2)N1
• InChI: InChI=1S/C21H20F4N8.2C21H20F3N7.C20H18F3N7O/c1-11-9-32(12(2)18(30-11)13-3-4-26-5-13)20-29-6-14(22)19(31-20)15-7-28-17-8-27-16(10-33(15)17)21(23,24)25;2*1-13-15(14-4-6-25-9-14)3-2-8-30(13)18-5-7-26-20(29-18)16-10-28-19-11-27-17(12-31(16)19)21(22,23)24;1-12-18(13-2-4-24-8-13)31-7-6-29(12)19-25-5-3-14(28-19)15-9-27-17-10-26-16(11-30(15)17)20(21,22)23/h3,5-8,10-12,18,30H,4,9H2,1-2H3;2*4-5,7,9-13,15H,2-3,6,8H2,1H3;2-3,5,8-12,18H,4,6-7H2,1H3
• InChIKey: UYDLNWDIIFSHHC-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 307.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.71
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

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

The IUPAC name of 3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]-5-fluoropyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[2-methyl-3-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);3-methyl-2-(2H-pyrrol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]morpholine (CID 161226120) is 3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]-5-fluoropyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[2-methyl-3-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);3-methyl-2-(2H-pyrrol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]morpholine.

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

The canonical SMILES for 3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]-5-fluoropyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[2-methyl-3-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);3-methyl-2-(2H-pyrrol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]morpholine is CC1C(C2=CCN=C2)CCCN1c1ccnc(-c2cnc3cnc(C(F)(F)F)cn23)n1.CC1C(C2=CCN=C2)CCCN1c1ccnc(-c2cnc3cnc(C(F)(F)F)cn23)n1.CC1C(C2=CCN=C2)OCCN1c1nccc(-c2cnc3cnc(C(F)(F)F)cn23)n1.CC1CN(c2ncc(F)c(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(C2=CCN=C2)N1.

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

The InChIKey is UYDLNWDIIFSHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N8.2C21H20F3N7.C20H18F3N7O/c1-11-9-32(12(2)18(30-11)13-3-4-26-5-13)20-29-6-14(22)19(31-20)15-7-28-17-8-27-16(10-33(15)17)21(23,24)25;2*1-13-15(14-4-6-25-9-14)3-2-8-30(13)18-5-7-26-20(29-18)16-10-28-19-11-27-17(12-31(16)19)21(22,23)24;1-12-18(13-2-4-24-8-13)31-7-6-29(12)19-25-5-3-14(28-19)15-9-27-17-10-26-16(11-30(15)17)20(21,22)23/h3,5-8,10-12,18,30H,4,9H2,1-2H3;2*4-5,7,9-13,15H,2-3,6,8H2,1H3;2-3,5,8-12,18H,4,6-7H2,1H3.

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

3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]-5-fluoropyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[2-methyl-3-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);3-methyl-2-(2H-pyrrol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]morpholine has a molecular weight of 1744.71 g/mol, XLogP of 13.36, 12 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]-5-fluoropyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;bis(3-[4-[2-methyl-3-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);3-methyl-2-(2H-pyrrol-4-yl)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 161226120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161226120 — identifiers, structure, computed properties (public domain)

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