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

C84H111N27O3S3 — CID 167638031

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

2,5-dimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-thia-2,6,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5-ethyl-2,9-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;2,5,9-trimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperazin-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 (PubChem CID 167638031) has the molecular formula C84H111N27O3S3 and a molecular weight of 1643.20 g/mol. Its IUPAC name is 2,5-dimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-thia-2,6,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5-ethyl-2,9-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;2,5,9-trimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperazin-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.

Molecular Properties

• Compound Name: 2,5-dimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-thia-2,6,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5-ethyl-2,9-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;2,5,9-trimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperazin-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
• PubChem CID: 167638031
• Molecular Formula: C84H111N27O3S3
• Molecular Weight: 1643.20 g/mol
• Exact Mass: 1641.85
• IUPAC Name: 2,5-dimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-thia-2,6,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5-ethyl-2,9-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;2,5,9-trimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperazin-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
• SMILES: CCc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc1N(C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(C)c3)ncc1CC2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(N5CCN(C)CC5)CC4)c(C)c3)ncc1N(C)C2=O
• InChI: InChI=1S/C29H39N9OS.C28H36N8OS.C27H36N10OS/c1-6-24-32-25-27(39)35(4)23-18-30-29(33-26(23)36(5)28(25)40-24)31-22-8-7-21(17-19(22)2)37-11-9-20(10-12-37)38-15-13-34(3)14-16-38;1-18-15-21(5-6-23(18)36-9-7-22(8-10-36)35-13-11-33(3)12-14-35)31-28-29-17-20-16-24(37)25-27(38-19(2)30-25)34(4)26(20)32-28;1-18-16-20(6-7-21(18)35-10-14-37(15-11-35)36-12-8-32(3)9-13-36)30-27-28-17-22-24(31-27)34(5)26-23(25(38)33(22)4)29-19(2)39-26/h7-8,17-18,20H,6,9-16H2,1-5H3,(H,30,31,33);5-6,15,17,22H,7-14,16H2,1-4H3,(H,29,31,32);6-7,16-17H,8-15H2,1-5H3,(H,28,30,31)
• InChIKey: OTJIQKMWKZVOAY-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 251.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.20
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,5-dimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-thia-2,6,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5-ethyl-2,9-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;2,5,9-trimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperazin-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 (CID 167638031) is 2,5-dimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-thia-2,6,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5-ethyl-2,9-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;2,5,9-trimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperazin-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.

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

The canonical SMILES for 2,5-dimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-thia-2,6,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5-ethyl-2,9-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;2,5,9-trimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperazin-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 is CCc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc1N(C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(C)c3)ncc1CC2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(N5CCN(C)CC5)CC4)c(C)c3)ncc1N(C)C2=O.

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

The InChIKey is OTJIQKMWKZVOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9OS.C28H36N8OS.C27H36N10OS/c1-6-24-32-25-27(39)35(4)23-18-30-29(33-26(23)36(5)28(25)40-24)31-22-8-7-21(17-19(22)2)37-11-9-20(10-12-37)38-15-13-34(3)14-16-38;1-18-15-21(5-6-23(18)36-9-7-22(8-10-36)35-13-11-33(3)12-14-35)31-28-29-17-20-16-24(37)25-27(38-19(2)30-25)34(4)26(20)32-28;1-18-16-20(6-7-21(18)35-10-14-37(15-11-35)36-12-8-32(3)9-13-36)30-27-28-17-22-24(31-27)34(5)26-23(25(38)33(22)4)29-19(2)39-26/h7-8,17-18,20H,6,9-16H2,1-5H3,(H,30,31,33);5-6,15,17,22H,7-14,16H2,1-4H3,(H,29,31,32);6-7,16-17H,8-15H2,1-5H3,(H,28,30,31).

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

2,5-dimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-thia-2,6,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5-ethyl-2,9-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;2,5,9-trimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperazin-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 has a molecular weight of 1643.20 g/mol, XLogP of 11.07, 13 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-thia-2,6,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5-ethyl-2,9-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;2,5,9-trimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperazin-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 is sourced from PubChem (CID 167638031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).