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

C59H77F3N18O2S2 — CID 167676677

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

5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-propyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(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 167676677) has the molecular formula C59H77F3N18O2S2 and a molecular weight of 1191.52 g/mol. Its IUPAC name is 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-propyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(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: 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-propyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(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: 167676677
• Molecular Formula: C59H77F3N18O2S2
• Molecular Weight: 1191.52 g/mol
• Exact Mass: 1190.59
• IUPAC Name: 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-propyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(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: CCCN1c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc2N(C)C(=O)c2nc(C)sc21.Cc1nc2c(s1)N(CC(F)(F)F)c1nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc1N(C)C2=O
• InChI: InChI=1S/C30H41N9OS.C29H36F3N9OS/c1-6-11-39-27-25(36(5)28(40)26-29(39)41-21(3)32-26)19-31-30(34-27)33-24-8-7-23(18-20(24)2)37-12-9-22(10-13-37)38-16-14-35(4)15-17-38;1-18-15-21(39-9-7-20(8-10-39)40-13-11-37(3)12-14-40)5-6-22(18)35-28-33-16-23-25(36-28)41(17-29(30,31)32)27-24(26(42)38(23)4)34-19(2)43-27/h7-8,18-19,22H,6,9-17H2,1-5H3,(H,31,33,34);5-6,15-16,20H,7-14,17H2,1-4H3,(H,33,35,36)
• InChIKey: UXNKVZFUJATYKN-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 167.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.52
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-propyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(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 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-propyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(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 167676677) is 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-propyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(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 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-propyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(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 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-propyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(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 CCCN1c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc2N(C)C(=O)c2nc(C)sc21.Cc1nc2c(s1)N(CC(F)(F)F)c1nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc1N(C)C2=O.

What is the InChIKey of 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-propyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(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 UXNKVZFUJATYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9OS.C29H36F3N9OS/c1-6-11-39-27-25(36(5)28(40)26-29(39)41-21(3)32-26)19-31-30(34-27)33-24-8-7-23(18-20(24)2)37-12-9-22(10-13-37)38-16-14-35(4)15-17-38;1-18-15-21(39-9-7-20(8-10-39)40-13-11-37(3)12-14-40)5-6-22(18)35-28-33-16-23-25(36-28)41(17-29(30,31)32)27-24(26(42)38(23)4)34-19(2)43-27/h7-8,18-19,22H,6,9-17H2,1-5H3,(H,31,33,34);5-6,15-16,20H,7-14,17H2,1-4H3,(H,33,35,36).

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

5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-propyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(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 1191.52 g/mol, XLogP of 9.45, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-propyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2-(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 167676677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).