2,5-dimethyl-13-[2-methyl-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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

C78H92F9N25O6S3 — CID 167604657

About 2,5-dimethyl-13-[2-methyl-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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 167604657) has the molecular formula C78H92F9N25O6S3 and a molecular weight of 1742.95 g/mol. Its IUPAC name is 2,5-dimethyl-13-[2-methyl-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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: 167604657
• Molecular Formula: C78H92F9N25O6S3
• Molecular Weight: 1742.95 g/mol
• Exact Mass: 1741.67
• IUPAC Name: 2,5-dimethyl-13-[2-methyl-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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: COc1cc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3CC(F)(F)F)ccc1N1CCC(N2CCN(C)CC2)CC1.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3C)ncc1N(CC(F)(F)F)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3OCCO)ncc1N(CC(F)(F)F)C2=O
• InChI: InChI=1S/C29H36F3N9O2S.C25H29F3N8O3S.C24H27F3N8OS/c1-18-34-24-26(42)41(17-29(30,31)32)22-16-33-28(36-25(22)38(3)27(24)44-18)35-19-5-6-21(23(15-19)43-4)40-9-7-20(8-10-40)39-13-11-37(2)12-14-39;1-15-30-20-22(38)36(14-25(26,27)28)18-13-29-24(32-21(18)34(3)23(20)40-15)31-17-5-4-16(12-19(17)39-11-10-37)35-8-6-33(2)7-9-35;1-14-11-16(34-9-7-32(3)8-10-34)5-6-17(14)30-23-28-12-18-20(31-23)33(4)22-19(29-15(2)37-22)21(36)35(18)13-24(25,26)27/h5-6,15-16,20H,7-14,17H2,1-4H3,(H,33,35,36);4-5,12-13,37H,6-11,14H2,1-3H3,(H,29,31,32);5-6,11-12H,7-10,13H2,1-4H3,(H,28,30,31)
• InChIKey: KFEVCZNGQASZMV-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 284.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.95
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

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-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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 167604657) is 2,5-dimethyl-13-[2-methyl-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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 COc1cc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3CC(F)(F)F)ccc1N1CCC(N2CCN(C)CC2)CC1.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3C)ncc1N(CC(F)(F)F)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3OCCO)ncc1N(CC(F)(F)F)C2=O.

What is the InChIKey of 2,5-dimethyl-13-[2-methyl-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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 KFEVCZNGQASZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N9O2S.C25H29F3N8O3S.C24H27F3N8OS/c1-18-34-24-26(42)41(17-29(30,31)32)22-16-33-28(36-25(22)38(3)27(24)44-18)35-19-5-6-21(23(15-19)43-4)40-9-7-20(8-10-40)39-13-11-37(2)12-14-39;1-15-30-20-22(38)36(14-25(26,27)28)18-13-29-24(32-21(18)34(3)23(20)40-15)31-17-5-4-16(12-19(17)39-11-10-37)35-8-6-33(2)7-9-35;1-14-11-16(34-9-7-32(3)8-10-34)5-6-17(14)30-23-28-12-18-20(31-23)33(4)22-19(29-15(2)37-22)21(36)35(18)13-24(25,26)27/h5-6,15-16,20H,7-14,17H2,1-4H3,(H,33,35,36);4-5,12-13,37H,6-11,14H2,1-3H3,(H,29,31,32);5-6,11-12H,7-10,13H2,1-4H3,(H,28,30,31).

What are the key properties of 2,5-dimethyl-13-[2-methyl-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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 1742.95 g/mol, XLogP of 12.23, 17 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-13-[2-methyl-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-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;13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-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 167604657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).