N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine

C28H37F3N4S — CID 162608281

About N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine

N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine (PubChem CID 162608281) has the molecular formula C28H37F3N4S and a molecular weight of 518.69 g/mol. Its IUPAC name is N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine.

Molecular Properties

• Compound Name: N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine
• PubChem CID: 162608281
• Molecular Formula: C28H37F3N4S
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.27
• IUPAC Name: N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine
• SMILES: CN(C)CCCCC(Cc1ccccc1)[C@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
• InChI: InChI=1S/C28H37F3N4S/c1-34(2)14-7-6-11-23(17-21-9-4-3-5-10-21)22-12-8-15-35(16-13-22)26-25-18-24(19-28(29,30)31)36-27(25)33-20-32-26/h3-5,9-10,18,20,22-23H,6-8,11-17,19H2,1-2H3/t22-,23?/m0/s1
• InChIKey: DLJPOAKTKKJQKP-NQCNTLBGSA-N
• XLogP: 6.99
• TPSA: 32.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine?

The IUPAC name of N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine (CID 162608281) is N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine.

What is the SMILES notation for N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine?

The canonical SMILES for N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine is CN(C)CCCCC(Cc1ccccc1)[C@H]1CCCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.

What is the InChIKey of N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine?

The InChIKey is DLJPOAKTKKJQKP-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H37F3N4S/c1-34(2)14-7-6-11-23(17-21-9-4-3-5-10-21)22-12-8-15-35(16-13-22)26-25-18-24(19-28(29,30)31)36-27(25)33-20-32-26/h3-5,9-10,18,20,22-23H,6-8,11-17,19H2,1-2H3/t22-,23?/m0/s1.

What are the key properties of N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine?

N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine has a molecular weight of 518.69 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-6-phenyl-5-[(4S)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]hexan-1-amine is sourced from PubChem (CID 162608281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).