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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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

C72H79F6N23O5S3 — CID 167633037

About 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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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-[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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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 167633037) has the molecular formula C72H79F6N23O5S3 and a molecular weight of 1556.77 g/mol. Its IUPAC name is 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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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-[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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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: 167633037
• Molecular Formula: C72H79F6N23O5S3
• Molecular Weight: 1556.77 g/mol
• Exact Mass: 1555.57
• IUPAC Name: 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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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: C=CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3sc(C)nc3C(=O)N4CC)c(C)c2)CC1.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/C26H30N8O2S.C23H25F3N8OS.C23H24F3N7O2S/c1-6-21(35)33-12-10-32(11-13-33)18-8-9-19(16(3)14-18)29-26-27-15-20-23(30-26)31(5)25-22(28-17(4)37-25)24(36)34(20)7-2;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/h6,8-9,14-15H,1,7,10-13H2,2-5H3,(H,27,29,30);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: OBTJMYNDXLOCEY-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 276.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1556.77
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

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-[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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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-[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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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 167633037) is 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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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-[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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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-[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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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 C=CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3sc(C)nc3C(=O)N4CC)c(C)c2)CC1.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-[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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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 OBTJMYNDXLOCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2S.C23H25F3N8OS.C23H24F3N7O2S/c1-6-21(35)33-12-10-32(11-13-33)18-8-9-19(16(3)14-18)29-26-27-15-20-23(30-26)31(5)25-22(28-17(4)37-25)24(36)34(20)7-2;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/h6,8-9,14-15H,1,7,10-13H2,2-5H3,(H,27,29,30);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-[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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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-[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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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 1556.77 g/mol, XLogP of 12.14, 13 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 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;9-ethyl-2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)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-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 167633037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).