2,5-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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

C74H86F3N23O5S3 — CID 167618967

About 2,5-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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 (PubChem CID 167618967) has the molecular formula C74H86F3N23O5S3 and a molecular weight of 1530.85 g/mol. Its IUPAC name is 2,5-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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.

Molecular Properties

• Compound Name: 2,5-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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
• PubChem CID: 167618967
• Molecular Formula: C74H86F3N23O5S3
• Molecular Weight: 1530.85 g/mol
• Exact Mass: 1529.63
• IUPAC Name: 2,5-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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
• SMILES: C=CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3sc(C)nc3C(=O)N4CC(F)(F)F)c(C)c2)CC1.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc1N(C(C)C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc1N(C(C)C)C2=O
• InChI: InChI=1S/C26H27F3N8O2S.C24H30N8OS.C24H29N7O2S/c1-5-20(38)36-10-8-35(9-11-36)17-6-7-18(15(2)12-17)32-25-30-13-19-22(33-25)34(4)24-21(31-16(3)40-24)23(39)37(19)14-26(27,28)29;1-15(2)32-19-14-25-24(28-21(19)30(5)23-20(22(32)33)26-16(3)34-23)27-17-6-8-18(9-7-17)31-12-10-29(4)11-13-31;1-14(2)31-19-13-25-24(28-21(19)29(4)23-20(22(31)33)26-15(3)34-23)27-16-5-7-17(8-6-16)30-11-9-18(32)10-12-30/h5-7,12-13H,1,8-11,14H2,2-4H3,(H,30,32,33);6-9,14-15H,10-13H2,1-5H3,(H,25,27,28);5-8,13-14,18,32H,9-12H2,1-4H3,(H,25,27,28)
• InChIKey: MDWKVQNAVAZABZ-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 276.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1530.85
LogP ≤ 5	12.37
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-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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?

The IUPAC name of 2,5-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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 (CID 167618967) is 2,5-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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.

What is the SMILES notation for 2,5-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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?

The canonical SMILES for 2,5-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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 is C=CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3sc(C)nc3C(=O)N4CC(F)(F)F)c(C)c2)CC1.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc1N(C(C)C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc1N(C(C)C)C2=O.

What is the InChIKey of 2,5-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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?

The InChIKey is MDWKVQNAVAZABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O2S.C24H30N8OS.C24H29N7O2S/c1-5-20(38)36-10-8-35(9-11-36)17-6-7-18(15(2)12-17)32-25-30-13-19-22(33-25)34(4)24-21(31-16(3)40-24)23(39)37(19)14-26(27,28)29;1-15(2)32-19-14-25-24(28-21(19)30(5)23-20(22(32)33)26-16(3)34-23)27-17-6-8-18(9-7-17)31-12-10-29(4)11-13-31;1-14(2)31-19-13-25-24(28-21(19)29(4)23-20(22(31)33)26-15(3)34-23)27-16-5-7-17(8-6-16)30-11-9-18(32)10-12-30/h5-7,12-13H,1,8-11,14H2,2-4H3,(H,30,32,33);6-9,14-15H,10-13H2,1-5H3,(H,25,27,28);5-8,13-14,18,32H,9-12H2,1-4H3,(H,25,27,28).

What are the key properties of 2,5-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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-dimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-9-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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 has a molecular weight of 1530.85 g/mol, XLogP of 12.37, 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-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-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-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;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5-dimethyl-9-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 is sourced from PubChem (CID 167618967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).