tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C114H132F15N23S5 — CID 158209374

About tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 158209374) has the molecular formula C114H132F15N23S5 and a molecular weight of 2269.78 g/mol. Its IUPAC name is tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 158209374
• Molecular Formula: C114H132F15N23S5
• Molecular Weight: 2269.78 g/mol
• Exact Mass: 2267.94
• IUPAC Name: tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: CN1CCN(Cc2ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2)CC1.Cc1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.Cc1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.Cc1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.FC(F)(F)Cc1cc2c(NC3CCN(Cc4ccc(N5CCCCC5)cc4)CC3)ncnc2s1
• InChI: InChI=1S/C26H33F3N6S.C25H30F3N5S.3C21H23F3N4S/c1-33-10-12-35(13-11-33)17-20-4-2-19(3-5-20)16-34-8-6-21(7-9-34)32-24-23-14-22(15-26(27,28)29)36-25(23)31-18-30-24;26-25(27,28)15-21-14-22-23(29-17-30-24(22)34-21)31-19-8-12-32(13-9-19)16-18-4-6-20(7-5-18)33-10-2-1-3-11-33;3*1-14-2-4-15(5-3-14)12-28-8-6-16(7-9-28)27-19-18-10-17(11-21(22,23)24)29-20(18)26-13-25-19/h2-5,14,18,21H,6-13,15-17H2,1H3,(H,30,31,32);4-7,14,17,19H,1-3,8-13,15-16H2,(H,29,30,31);3*2-5,10,13,16H,6-9,11-12H2,1H3,(H,25,26,27)
• InChIKey: GBWPNCGYAKGXGI-UHFFFAOYSA-N
• XLogP: 26.03
• TPSA: 214.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2269.78
LogP ≤ 5	26.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 158209374) is tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is CN1CCN(Cc2ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2)CC1.Cc1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.Cc1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.Cc1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.FC(F)(F)Cc1cc2c(NC3CCN(Cc4ccc(N5CCCCC5)cc4)CC3)ncnc2s1.

What is the InChIKey of tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is GBWPNCGYAKGXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6S.C25H30F3N5S.3C21H23F3N4S/c1-33-10-12-35(13-11-33)17-20-4-2-19(3-5-20)16-34-8-6-21(7-9-34)32-24-23-14-22(15-26(27,28)29)36-25(23)31-18-30-24;26-25(27,28)15-21-14-22-23(29-17-30-24(22)34-21)31-19-8-12-32(13-9-19)16-18-4-6-20(7-5-18)33-10-2-1-3-11-33;3*1-14-2-4-15(5-3-14)12-28-8-6-16(7-9-28)27-19-18-10-17(11-21(22,23)24)29-20(18)26-13-25-19/h2-5,14,18,21H,6-13,15-17H2,1H3,(H,30,31,32);4-7,14,17,19H,1-3,8-13,15-16H2,(H,29,30,31);3*2-5,10,13,16H,6-9,11-12H2,1H3,(H,25,26,27).

What are the key properties of tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 2269.78 g/mol, XLogP of 26.03, 28 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tris(N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine);N-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158209374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).