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

C79H100F3N25O5S3 — CID 167577418

About 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-propoxyanilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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

2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-propoxyanilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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 (PubChem CID 167577418) has the molecular formula C79H100F3N25O5S3 and a molecular weight of 1633.03 g/mol. Its IUPAC name is 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-propoxyanilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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.

Molecular Properties

• Compound Name: 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-propoxyanilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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
• PubChem CID: 167577418
• Molecular Formula: C79H100F3N25O5S3
• Molecular Weight: 1633.03 g/mol
• Exact Mass: 1631.75
• IUPAC Name: 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-propoxyanilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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
• SMILES: CCCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.Cc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C(C)C)nc1C(=O)N2C.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3OCC(F)(F)F)ncc1N(C)C2=O
• InChI: InChI=1S/C30H41N9OS.C25H32N8O2S.C24H27F3N8O2S/c1-19(2)27-33-25-28(40)36(5)24-18-31-30(34-26(24)37(6)29(25)41-27)32-23-8-7-22(17-20(23)3)38-11-9-21(10-12-38)39-15-13-35(4)14-16-39;1-6-13-35-20-14-17(33-11-9-30(3)10-12-33)7-8-18(20)28-25-26-15-19-22(29-25)32(5)24-21(23(34)31(19)4)27-16(2)36-24;1-14-29-19-21(36)33(3)17-12-28-23(31-20(17)34(4)22(19)38-14)30-16-6-5-15(35-9-7-32(2)8-10-35)11-18(16)37-13-24(25,26)27/h7-8,17-19,21H,9-16H2,1-6H3,(H,31,32,34);7-8,14-15H,6,9-13H2,1-5H3,(H,26,28,29);5-6,11-12H,7-10,13H2,1-4H3,(H,28,30,31)
• InChIKey: GSLJCWDQZGGGPD-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 263.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.03
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-propoxyanilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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?

The IUPAC name of 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-propoxyanilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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 (CID 167577418) is 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-propoxyanilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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.

What is the SMILES notation for 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-propoxyanilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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?

The canonical SMILES for 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-propoxyanilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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 is CCCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.Cc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C(C)C)nc1C(=O)N2C.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3OCC(F)(F)F)ncc1N(C)C2=O.

What is the InChIKey of 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-propoxyanilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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?

The InChIKey is GSLJCWDQZGGGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9OS.C25H32N8O2S.C24H27F3N8O2S/c1-19(2)27-33-25-28(40)36(5)24-18-31-30(34-26(24)37(6)29(25)41-27)32-23-8-7-22(17-20(23)3)38-11-9-21(10-12-38)39-15-13-35(4)14-16-39;1-6-13-35-20-14-17(33-11-9-30(3)10-12-33)7-8-18(20)28-25-26-15-19-22(29-25)32(5)24-21(23(34)31(19)4)27-16(2)36-24;1-14-29-19-21(36)33(3)17-12-28-23(31-20(17)34(4)22(19)38-14)30-16-6-5-15(35-9-7-32(2)8-10-35)11-18(16)37-13-24(25,26)27/h7-8,17-19,21H,9-16H2,1-6H3,(H,31,32,34);7-8,14-15H,6,9-13H2,1-5H3,(H,26,28,29);5-6,11-12H,7-10,13H2,1-4H3,(H,28,30,31).

What are the key properties of 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-propoxyanilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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?

2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-propoxyanilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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 has a molecular weight of 1633.03 g/mol, XLogP of 12.60, 16 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-propoxyanilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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 is sourced from PubChem (CID 167577418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).