2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol

C25H28F3N7OS — CID 166785403

About 2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol

2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol (PubChem CID 166785403) has the molecular formula C25H28F3N7OS and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol
• PubChem CID: 166785403
• Molecular Formula: C25H28F3N7OS
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.20
• IUPAC Name: 2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol
• SMILES: CN(CC1CC(NCc2ccc(-n3ccnc3)cc2)CC1O)c1nc(N)nc2sc(CC(F)(F)F)cc12
• InChI: InChI=1S/C25H28F3N7OS/c1-34(22-20-10-19(11-25(26,27)28)37-23(20)33-24(29)32-22)13-16-8-17(9-21(16)36)31-12-15-2-4-18(5-3-15)35-7-6-30-14-35/h2-7,10,14,16-17,21,31,36H,8-9,11-13H2,1H3,(H2,29,32,33)
• InChIKey: LPCACSWFHHXVLM-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 105.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol?

The IUPAC name of 2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol (CID 166785403) is 2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol.

What is the SMILES notation for 2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol?

The canonical SMILES for 2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol is CN(CC1CC(NCc2ccc(-n3ccnc3)cc2)CC1O)c1nc(N)nc2sc(CC(F)(F)F)cc12.

What is the InChIKey of 2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol?

The InChIKey is LPCACSWFHHXVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7OS/c1-34(22-20-10-19(11-25(26,27)28)37-23(20)33-24(29)32-22)13-16-8-17(9-21(16)36)31-12-15-2-4-18(5-3-15)35-7-6-30-14-35/h2-7,10,14,16-17,21,31,36H,8-9,11-13H2,1H3,(H2,29,32,33).

What are the key properties of 2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol?

2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol has a molecular weight of 531.61 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]methyl]-4-[(4-imidazol-1-ylphenyl)methylamino]cyclopentan-1-ol is sourced from PubChem (CID 166785403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).