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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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

C73H79F9N24O6S4 — CID 167596542

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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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-(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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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 (PubChem CID 167596542) has the molecular formula C73H79F9N24O6S4 and a molecular weight of 1687.85 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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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.

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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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
• PubChem CID: 167596542
• Molecular Formula: C73H79F9N24O6S4
• Molecular Weight: 1687.85 g/mol
• Exact Mass: 1686.54
• 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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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
• SMILES: C=CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3sc(C)nc3C(=O)N4CC(F)(F)F)c(C)c2)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/C26H27F3N8O2S.C24H27F3N8O3S2.C23H25F3N8OS/c1-5-20(38)36-10-8-35(9-11-36)17-6-7-18(15(2)12-17)32-25-30-13-19-22(33-25)34(4)24-21(31-16(3)40-24)23(39)37(19)14-26(27,28)29;1-14-11-16(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/h5-7,12-13H,1,8-11,14H2,2-4H3,(H,30,32,33);5-6,11-12H,7-10,13H2,1-4H3,(H,28,30,31);4-5,10-11,27H,6-9,12H2,1-3H3,(H,28,30,31)
• InChIKey: JDKVRUSTHOASNZ-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 302.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.85
LogP ≤ 5	12.08
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'}, {'alert_name': 'Michael_acceptor_1', '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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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?

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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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 (CID 167596542) 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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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.

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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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?

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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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 is C=CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3sc(C)nc3C(=O)N4CC(F)(F)F)c(C)c2)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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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?

The InChIKey is JDKVRUSTHOASNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O2S.C24H27F3N8O3S2.C23H25F3N8OS/c1-5-20(38)36-10-8-35(9-11-36)17-6-7-18(15(2)12-17)32-25-30-13-19-22(33-25)34(4)24-21(31-16(3)40-24)23(39)37(19)14-26(27,28)29;1-14-11-16(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/h5-7,12-13H,1,8-11,14H2,2-4H3,(H,30,32,33);5-6,11-12H,7-10,13H2,1-4H3,(H,28,30,31);4-5,10-11,27H,6-9,12H2,1-3H3,(H,28,30,31).

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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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-(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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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 has a molecular weight of 1687.85 g/mol, XLogP of 12.08, 14 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-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;2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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 is sourced from PubChem (CID 167596542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).