2,5-dimethyl-13-[2-methyl-4-(4-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide

C67H70F9N23O6S4 — CID 167539657

About 2,5-dimethyl-13-[2-methyl-4-(4-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide

2,5-dimethyl-13-[2-methyl-4-(4-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide (PubChem CID 167539657) has the molecular formula C67H70F9N23O6S4 and a molecular weight of 1592.70 g/mol. Its IUPAC name is 2,5-dimethyl-13-[2-methyl-4-(4-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2,5-dimethyl-13-[2-methyl-4-(4-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide
• PubChem CID: 167539657
• Molecular Formula: C67H70F9N23O6S4
• Molecular Weight: 1592.70 g/mol
• Exact Mass: 1591.46
• IUPAC Name: 2,5-dimethyl-13-[2-methyl-4-(4-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3CC(F)(F)F)cc1.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3C)ncc1N(CC(F)(F)F)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCNCC4)cc3C)ncc1N(CC(F)(F)F)C2=O
• InChI: InChI=1S/C24H27F3N8O3S2.C23H25F3N8OS.C20H18F3N7O2S/c1-14-11-16(33-7-9-34(10-8-33)40(4,37)38)5-6-17(14)30-23-28-12-18-20(31-23)32(3)22-19(29-15(2)39-22)21(36)35(18)13-24(25,26)27;1-13-10-15(33-8-6-27-7-9-33)4-5-16(13)30-22-28-11-17-19(31-22)32(3)21-18(29-14(2)36-21)20(35)34(17)12-23(24,25)26;1-10-26-14-17(32)30(9-20(21,22)23)13-8-25-19(28-15(13)29(3)18(14)33-10)27-12-6-4-11(5-7-12)16(31)24-2/h5-6,11-12H,7-10,13H2,1-4H3,(H,28,30,31);4-5,10-11,27H,6-9,12H2,1-3H3,(H,28,30,31);4-8H,9H2,1-3H3,(H,24,31)(H,25,27,28)
• InChIKey: AZVLXDRBHKPLQD-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 307.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.70
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide?

The IUPAC name of 2,5-dimethyl-13-[2-methyl-4-(4-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide (CID 167539657) is 2,5-dimethyl-13-[2-methyl-4-(4-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2,5-dimethyl-13-[2-methyl-4-(4-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2,5-dimethyl-13-[2-methyl-4-(4-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3CC(F)(F)F)cc1.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3C)ncc1N(CC(F)(F)F)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCNCC4)cc3C)ncc1N(CC(F)(F)F)C2=O.

What is the InChIKey of 2,5-dimethyl-13-[2-methyl-4-(4-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide?

The InChIKey is AZVLXDRBHKPLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O3S2.C23H25F3N8OS.C20H18F3N7O2S/c1-14-11-16(33-7-9-34(10-8-33)40(4,37)38)5-6-17(14)30-23-28-12-18-20(31-23)32(3)22-19(29-15(2)39-22)21(36)35(18)13-24(25,26)27;1-13-10-15(33-8-6-27-7-9-33)4-5-16(13)30-22-28-11-17-19(31-22)32(3)21-18(29-14(2)36-21)20(35)34(17)12-23(24,25)26;1-10-26-14-17(32)30(9-20(21,22)23)13-8-25-19(28-15(13)29(3)18(14)33-10)27-12-6-4-11(5-7-12)16(31)24-2/h5-6,11-12H,7-10,13H2,1-4H3,(H,28,30,31);4-5,10-11,27H,6-9,12H2,1-3H3,(H,28,30,31);4-8H,9H2,1-3H3,(H,24,31)(H,25,27,28).

What are the key properties of 2,5-dimethyl-13-[2-methyl-4-(4-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide?

2,5-dimethyl-13-[2-methyl-4-(4-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide has a molecular weight of 1592.70 g/mol, XLogP of 11.29, 13 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-13-[2-methyl-4-(4-methylsulfonylpiperazin-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-(2-methyl-4-piperazin-1-ylanilino)-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 167539657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).