12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C91H91Br4F3N32O2S — CID 160999767

About 12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 160999767) has the molecular formula C91H91Br4F3N32O2S and a molecular weight of 2073.63 g/mol. Its IUPAC name is 12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

• Compound Name: 12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
• PubChem CID: 160999767
• Molecular Formula: C91H91Br4F3N32O2S
• Molecular Weight: 2073.63 g/mol
• Exact Mass: 2068.44
• IUPAC Name: 12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
• SMILES: CCN1CCC(Nc2c(C#N)ncc3[nH]c4ncc(Br)cc4c23)CC1.CCN1CCN(c2c(C#N)ncc3[nH]c4ncc(-c5cnn(C)c5)cc4c23)CC1.CCN1CCN(c2c(C#N)ncc3[nH]c4ncc(Br)cc4c23)CC1.CS(=O)(=O)CCN1CCN(c2c(C#N)ncc3[nH]c4ncc(Br)cc4c23)CC1.N#Cc1ncc2[nH]c3ncc(Br)cc3c2c1N1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C21H22N8.C18H19BrN6O2S.C18H19BrN6.C17H14BrF3N6.C17H17BrN6/c1-3-28-4-6-29(7-5-28)20-17(9-22)23-12-18-19(20)16-8-14(10-24-21(16)26-18)15-11-25-27(2)13-15;1-28(26,27)7-6-24-2-4-25(5-3-24)17-14(9-20)21-11-15-16(17)13-8-12(19)10-22-18(13)23-15;1-2-25-5-3-12(4-6-25)23-17-14(8-20)21-10-15-16(17)13-7-11(19)9-22-18(13)24-15;18-10-5-11-14-13(25-16(11)24-7-10)8-23-12(6-22)15(14)27-3-1-26(2-4-27)9-17(19,20)21;1-2-23-3-5-24(6-4-23)16-13(8-19)20-10-14-15(16)12-7-11(18)9-21-17(12)22-14/h8,10-13H,3-7H2,1-2H3,(H,24,26);8,10-11H,2-7H2,1H3,(H,22,23);7,9-10,12,23H,2-6H2,1H3,(H,22,24);5,7-8H,1-4,9H2,(H,24,25);7,9-10H,2-6H2,1H3,(H,21,22)
• InChIKey: TVSCLDFOGYFAQY-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 419.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2073.63
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The IUPAC name of 12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 160999767) is 12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

What is the SMILES notation for 12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The canonical SMILES for 12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CCC(Nc2c(C#N)ncc3[nH]c4ncc(Br)cc4c23)CC1.CCN1CCN(c2c(C#N)ncc3[nH]c4ncc(-c5cnn(C)c5)cc4c23)CC1.CCN1CCN(c2c(C#N)ncc3[nH]c4ncc(Br)cc4c23)CC1.CS(=O)(=O)CCN1CCN(c2c(C#N)ncc3[nH]c4ncc(Br)cc4c23)CC1.N#Cc1ncc2[nH]c3ncc(Br)cc3c2c1N1CCN(CC(F)(F)F)CC1.

What is the InChIKey of 12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The InChIKey is TVSCLDFOGYFAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8.C18H19BrN6O2S.C18H19BrN6.C17H14BrF3N6.C17H17BrN6/c1-3-28-4-6-29(7-5-28)20-17(9-22)23-12-18-19(20)16-8-14(10-24-21(16)26-18)15-11-25-27(2)13-15;1-28(26,27)7-6-24-2-4-25(5-3-24)17-14(9-20)21-11-15-16(17)13-8-12(19)10-22-18(13)23-15;1-2-25-5-3-12(4-6-25)23-17-14(8-20)21-10-15-16(17)13-7-11(19)9-22-18(13)24-15;18-10-5-11-14-13(25-16(11)24-7-10)8-23-12(6-22)15(14)27-3-1-26(2-4-27)9-17(19,20)21;1-2-23-3-5-24(6-4-23)16-13(8-19)20-10-14-15(16)12-7-11(18)9-21-17(12)22-14/h8,10-13H,3-7H2,1-2H3,(H,24,26);8,10-11H,2-7H2,1H3,(H,22,23);7,9-10,12,23H,2-6H2,1H3,(H,22,24);5,7-8H,1-4,9H2,(H,24,25);7,9-10H,2-6H2,1H3,(H,21,22).

What are the key properties of 12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 2073.63 g/mol, XLogP of 14.40, 14 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromo-3-(4-ethylpiperazin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[(1-ethylpiperidin-4-yl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-bromo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(4-ethylpiperazin-1-yl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 160999767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).