13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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

C75H86F9N23O7S3 — CID 167636304

About 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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 167636304) has the molecular formula C75H86F9N23O7S3 and a molecular weight of 1688.85 g/mol. Its IUPAC name is 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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: 167636304
• Molecular Formula: C75H86F9N23O7S3
• Molecular Weight: 1688.85 g/mol
• Exact Mass: 1687.61
• IUPAC Name: 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2CC(F)(F)F.COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2CC(F)(F)F.COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2CC(F)(F)F
• InChI: InChI=1S/C25H29F3N8O3S.C25H29F3N8O2S.C25H28F3N7O2S/c1-15-30-20-22(38)36(14-25(26,27)28)18-13-29-24(32-21(18)33(2)23(20)40-15)31-17-5-4-16(12-19(17)39-3)35-8-6-34(7-9-35)10-11-37;1-14-10-16(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;1-14-30-20-22(36)35(13-25(26,27)28)18-12-29-24(32-21(18)34(3)23(20)38-14)31-17-6-5-16(11-19(17)37-4)15-7-9-33(2)10-8-15/h4-5,12-13,37H,6-11,14H2,1-3H3,(H,29,31,32);10-12H,6-9,13H2,1-5H3,(H,29,31,32);5-6,11-12,15H,7-10,13H2,1-4H3,(H,29,31,32)
• InChIKey: ONHIAGLBWXIALK-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 286.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1688.85
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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 167636304) is 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2CC(F)(F)F.COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2CC(F)(F)F.COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2CC(F)(F)F.

What is the InChIKey of 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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 ONHIAGLBWXIALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O3S.C25H29F3N8O2S.C25H28F3N7O2S/c1-15-30-20-22(38)36(14-25(26,27)28)18-13-29-24(32-21(18)33(2)23(20)40-15)31-17-5-4-16(12-19(17)39-3)35-8-6-34(7-9-35)10-11-37;1-14-10-16(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;1-14-30-20-22(36)35(13-25(26,27)28)18-12-29-24(32-21(18)34(3)23(20)38-14)31-17-6-5-16(11-19(17)37-4)15-7-9-33(2)10-8-15/h4-5,12-13,37H,6-11,14H2,1-3H3,(H,29,31,32);10-12H,6-9,13H2,1-5H3,(H,29,31,32);5-6,11-12,15H,7-10,13H2,1-4H3,(H,29,31,32).

What are the key properties of 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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 1688.85 g/mol, XLogP of 12.84, 17 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-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;13-[2-methoxy-4-(1-methylpiperidin-4-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 167636304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).