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

C75H94N24O4S3 — CID 167547304

About 9-ethyl-2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-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;9-ethyl-2,5-dimethyl-13-[4-(4-methylpiperazin-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;9-ethyl-13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-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-(4-methylpiperazin-1-yl)piperidin-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;9-ethyl-2,5-dimethyl-13-[4-(4-methylpiperazin-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;9-ethyl-13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-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 167547304) has the molecular formula C75H94N24O4S3 and a molecular weight of 1491.94 g/mol. Its IUPAC name is 9-ethyl-2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-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;9-ethyl-2,5-dimethyl-13-[4-(4-methylpiperazin-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;9-ethyl-13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-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: 9-ethyl-2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-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;9-ethyl-2,5-dimethyl-13-[4-(4-methylpiperazin-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;9-ethyl-13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-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: 167547304
• Molecular Formula: C75H94N24O4S3
• Molecular Weight: 1491.94 g/mol
• Exact Mass: 1490.71
• IUPAC Name: 9-ethyl-2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-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;9-ethyl-2,5-dimethyl-13-[4-(4-methylpiperazin-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;9-ethyl-13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-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: CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc21.CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc21.CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc21
• InChI: InChI=1S/C29H39N9OS.C23H28N8OS.C23H27N7O2S/c1-6-38-24-18-30-29(33-26(24)35(5)28-25(27(38)39)31-20(3)40-28)32-23-8-7-22(17-19(23)2)36-11-9-21(10-12-36)37-15-13-34(4)14-16-37;1-5-31-18-14-24-23(27-20(18)29(4)22-19(21(31)32)25-15(2)33-22)26-16-6-8-17(9-7-16)30-12-10-28(3)11-13-30;1-4-30-18-13-24-23(27-20(18)28(3)22-19(21(30)32)25-14(2)33-22)26-15-5-7-16(8-6-15)29-11-9-17(31)10-12-29/h7-8,17-18,21H,6,9-16H2,1-5H3,(H,30,32,33);6-9,14H,5,10-13H2,1-4H3,(H,24,26,27);5-8,13,17,31H,4,9-12H2,1-3H3,(H,24,26,27)
• InChIKey: BYKSCEMHCDCJNX-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 262.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.94
LogP ≤ 5	11.44
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'}

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-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;9-ethyl-2,5-dimethyl-13-[4-(4-methylpiperazin-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;9-ethyl-13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-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 9-ethyl-2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-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;9-ethyl-2,5-dimethyl-13-[4-(4-methylpiperazin-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;9-ethyl-13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-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 167547304) is 9-ethyl-2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-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;9-ethyl-2,5-dimethyl-13-[4-(4-methylpiperazin-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;9-ethyl-13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-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 9-ethyl-2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-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;9-ethyl-2,5-dimethyl-13-[4-(4-methylpiperazin-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;9-ethyl-13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-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 9-ethyl-2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-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;9-ethyl-2,5-dimethyl-13-[4-(4-methylpiperazin-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;9-ethyl-13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-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 CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc21.CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc21.CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc21.

What is the InChIKey of 9-ethyl-2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-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;9-ethyl-2,5-dimethyl-13-[4-(4-methylpiperazin-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;9-ethyl-13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-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 BYKSCEMHCDCJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9OS.C23H28N8OS.C23H27N7O2S/c1-6-38-24-18-30-29(33-26(24)35(5)28-25(27(38)39)31-20(3)40-28)32-23-8-7-22(17-19(23)2)36-11-9-21(10-12-36)37-15-13-34(4)14-16-37;1-5-31-18-14-24-23(27-20(18)29(4)22-19(21(31)32)25-15(2)33-22)26-16-6-8-17(9-7-16)30-12-10-28(3)11-13-30;1-4-30-18-13-24-23(27-20(18)28(3)22-19(21(30)32)25-14(2)33-22)26-15-5-7-16(8-6-15)29-11-9-17(31)10-12-29/h7-8,17-18,21H,6,9-16H2,1-5H3,(H,30,32,33);6-9,14H,5,10-13H2,1-4H3,(H,24,26,27);5-8,13,17,31H,4,9-12H2,1-3H3,(H,24,26,27).

What are the key properties of 9-ethyl-2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-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;9-ethyl-2,5-dimethyl-13-[4-(4-methylpiperazin-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;9-ethyl-13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-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-(4-methylpiperazin-1-yl)piperidin-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;9-ethyl-2,5-dimethyl-13-[4-(4-methylpiperazin-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;9-ethyl-13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-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 1491.94 g/mol, XLogP of 11.44, 13 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethyl-2,5-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-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;9-ethyl-2,5-dimethyl-13-[4-(4-methylpiperazin-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;9-ethyl-13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-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 167547304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).