13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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

C25H29F3N8O2S — CID 164834483

About 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 (PubChem CID 164834483) has the molecular formula C25H29F3N8O2S and a molecular weight of 562.62 g/mol. Its IUPAC name is 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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.

Molecular Properties

• Compound Name: 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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
• PubChem CID: 164834483
• Molecular Formula: C25H29F3N8O2S
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.21
• IUPAC Name: 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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
• SMILES: COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2CC(F)(F)F
• InChI: InChI=1S/C25H29F3N8O2S/c1-14-10-16(19(38-5)11-17(14)35-8-6-33(3)7-9-35)31-24-29-12-18-21(32-24)34(4)23-20(30-15(2)39-23)22(37)36(18)13-25(26,27)28/h10-12H,6-9,13H2,1-5H3,(H,29,31,32)
• InChIKey: CPZTXQYQVMUGTF-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 89.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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?

The IUPAC name of 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 (CID 164834483) is 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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.

What is the SMILES notation for 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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?

The canonical SMILES for 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 is COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2CC(F)(F)F.

What is the InChIKey of 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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?

The InChIKey is CPZTXQYQVMUGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O2S/c1-14-10-16(19(38-5)11-17(14)35-8-6-33(3)7-9-35)31-24-29-12-18-21(32-24)34(4)23-20(30-15(2)39-23)22(37)36(18)13-25(26,27)28/h10-12H,6-9,13H2,1-5H3,(H,29,31,32).

What are the key properties of 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 has a molecular weight of 562.62 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-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 is sourced from PubChem (CID 164834483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).