13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C74H90F3N25O5S3 — CID 167560713

About 13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 167560713) has the molecular formula C74H90F3N25O5S3 and a molecular weight of 1562.90 g/mol. Its IUPAC name is 13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

• Compound Name: 13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
• PubChem CID: 167560713
• Molecular Formula: C74H90F3N25O5S3
• Molecular Weight: 1562.90 g/mol
• Exact Mass: 1561.67
• IUPAC Name: 13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
• SMILES: CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3sc(C)nc3C(=O)N4C)c(C)c2)CC1.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3OCC(F)(F)F)ncc1N(C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(CCN(C)C)CC4)cc3C)ncc1N(C)C2=O
• InChI: InChI=1S/C26H35N9OS.C24H27F3N8O2S.C24H28N8O2S/c1-17-15-19(35-13-11-34(12-14-35)10-9-31(3)4)7-8-20(17)29-26-27-16-21-23(30-26)33(6)25-22(24(36)32(21)5)28-18(2)37-25;1-14-29-19-21(36)33(3)17-12-28-23(31-20(17)34(4)22(19)38-14)30-16-6-5-15(35-9-7-32(2)8-10-35)11-18(16)37-13-24(25,26)27;1-14-12-17(32-10-8-31(9-11-32)16(3)33)6-7-18(14)27-24-25-13-19-21(28-24)30(5)23-20(22(34)29(19)4)26-15(2)35-23/h7-8,15-16H,9-14H2,1-6H3,(H,27,29,30);5-6,11-12H,7-10,13H2,1-4H3,(H,28,30,31);6-7,12-13H,8-11H2,1-5H3,(H,25,27,28)
• InChIKey: DPRZAVFGFFNNHA-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 271.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.90
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

The IUPAC name of 13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 167560713) is 13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

What is the SMILES notation for 13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

The canonical SMILES for 13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3sc(C)nc3C(=O)N4C)c(C)c2)CC1.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3OCC(F)(F)F)ncc1N(C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(CCN(C)C)CC4)cc3C)ncc1N(C)C2=O.

What is the InChIKey of 13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

The InChIKey is DPRZAVFGFFNNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9OS.C24H27F3N8O2S.C24H28N8O2S/c1-17-15-19(35-13-11-34(12-14-35)10-9-31(3)4)7-8-20(17)29-26-27-16-21-23(30-26)33(6)25-22(24(36)32(21)5)28-18(2)37-25;1-14-29-19-21(36)33(3)17-12-28-23(31-20(17)34(4)22(19)38-14)30-16-6-5-15(35-9-7-32(2)8-10-35)11-18(16)37-13-24(25,26)27;1-14-12-17(32-10-8-31(9-11-32)16(3)33)6-7-18(14)27-24-25-13-19-21(28-24)30(5)23-20(22(34)29(19)4)26-15(2)35-23/h7-8,15-16H,9-14H2,1-6H3,(H,27,29,30);5-6,11-12H,7-10,13H2,1-4H3,(H,28,30,31);6-7,12-13H,8-11H2,1-5H3,(H,25,27,28).

What are the key properties of 13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 1562.90 g/mol, XLogP of 10.69, 14 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(4-acetylpiperazin-1-yl)-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylanilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 167560713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).