N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine

C25H23F3N4OS — CID 163201620

About N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine

N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 163201620) has the molecular formula C25H23F3N4OS and a molecular weight of 484.55 g/mol. Its IUPAC name is N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 163201620
• Molecular Formula: C25H23F3N4OS
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.15
• IUPAC Name: N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: FC(F)(F)Oc1ccc(C2CCN(c3ccc(CNc4ncnc5ccsc45)cc3)CC2)cc1
• InChI: InChI=1S/C25H23F3N4OS/c26-25(27,28)33-21-7-3-18(4-8-21)19-9-12-32(13-10-19)20-5-1-17(2-6-20)15-29-24-23-22(11-14-34-23)30-16-31-24/h1-8,11,14,16,19H,9-10,12-13,15H2,(H,29,30,31)
• InChIKey: HXAQLZRLMOAVNX-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine (CID 163201620) is N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine is FC(F)(F)Oc1ccc(C2CCN(c3ccc(CNc4ncnc5ccsc45)cc3)CC2)cc1.

What is the InChIKey of N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?

The InChIKey is HXAQLZRLMOAVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4OS/c26-25(27,28)33-21-7-3-18(4-8-21)19-9-12-32(13-10-19)20-5-1-17(2-6-20)15-29-24-23-22(11-14-34-23)30-16-31-24/h1-8,11,14,16,19H,9-10,12-13,15H2,(H,29,30,31).

What are the key properties of N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?

N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 484.55 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 163201620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).