2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C75H85F9N24O4S3 — CID 167592112

About 2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 167592112) has the molecular formula C75H85F9N24O4S3 and a molecular weight of 1653.85 g/mol. Its IUPAC name is 2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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: 2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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: 167592112
• Molecular Formula: C75H85F9N24O4S3
• Molecular Weight: 1653.85 g/mol
• Exact Mass: 1652.62
• IUPAC Name: 2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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: Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc1N(CC(F)(F)F)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc1N(CC(F)(F)F)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc1N(CC(F)(F)F)C2=O
• InChI: InChI=1S/C29H36F3N9OS.C23H25F3N8OS.C23H24F3N7O2S/c1-18-15-21(39-9-7-20(8-10-39)40-13-11-37(3)12-14-40)5-6-22(18)35-28-33-16-23-25(36-28)38(4)27-24(34-19(2)43-27)26(42)41(23)17-29(30,31)32;1-14-28-18-20(35)34(13-23(24,25)26)17-12-27-22(30-19(17)32(3)21(18)36-14)29-15-4-6-16(7-5-15)33-10-8-31(2)9-11-33;1-13-28-18-20(35)33(12-23(24,25)26)17-11-27-22(30-19(17)31(2)21(18)36-13)29-14-3-5-15(6-4-14)32-9-7-16(34)8-10-32/h5-6,15-16,20H,7-14,17H2,1-4H3,(H,33,35,36);4-7,12H,8-11,13H2,1-3H3,(H,27,29,30);3-6,11,16,34H,7-10,12H2,1-2H3,(H,27,29,30)
• InChIKey: IOKHWUKEMDMVHR-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 262.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1653.85
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 167592112) is 2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc1N(CC(F)(F)F)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc1N(CC(F)(F)F)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc1N(CC(F)(F)F)C2=O.

What is the InChIKey of 2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 IOKHWUKEMDMVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N9OS.C23H25F3N8OS.C23H24F3N7O2S/c1-18-15-21(39-9-7-20(8-10-39)40-13-11-37(3)12-14-40)5-6-22(18)35-28-33-16-23-25(36-28)38(4)27-24(34-19(2)43-27)26(42)41(23)17-29(30,31)32;1-14-28-18-20(35)34(13-23(24,25)26)17-12-27-22(30-19(17)32(3)21(18)36-14)29-15-4-6-16(7-5-15)33-10-8-31(2)9-11-33;1-13-28-18-20(35)33(12-23(24,25)26)17-11-27-22(30-19(17)31(2)21(18)36-13)29-14-3-5-15(6-4-14)32-9-7-16(34)8-10-32/h5-6,15-16,20H,7-14,17H2,1-4H3,(H,33,35,36);4-7,12H,8-11,13H2,1-3H3,(H,27,29,30);3-6,11,16,34H,7-10,12H2,1-2H3,(H,27,29,30).

What are the key properties of 2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 1653.85 g/mol, XLogP of 13.06, 13 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-9-(2,2,2-trifluoroethyl)-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-(2,2,2-trifluoroethyl)-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-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 167592112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).