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

C26H32F3N5S — CID 90453293

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

N-[[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 90453293) has the molecular formula C26H32F3N5S and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 90453293
• Molecular Formula: C26H32F3N5S
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.23
• IUPAC Name: N-[[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: FC(F)(F)Cc1cc2c(NCC3CCN(Cc4ccc(N5CCCCC5)cc4)CC3)ncnc2s1
• InChI: InChI=1S/C26H32F3N5S/c27-26(28,29)15-22-14-23-24(31-18-32-25(23)35-22)30-16-19-8-12-33(13-9-19)17-20-4-6-21(7-5-20)34-10-2-1-3-11-34/h4-7,14,18-19H,1-3,8-13,15-17H2,(H,30,31,32)
• InChIKey: LQMZERJWBFLDKE-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 90453293) is N-[[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)Cc1cc2c(NCC3CCN(Cc4ccc(N5CCCCC5)cc4)CC3)ncnc2s1.

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

The InChIKey is LQMZERJWBFLDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5S/c27-26(28,29)15-22-14-23-24(31-18-32-25(23)35-22)30-16-19-8-12-33(13-9-19)17-20-4-6-21(7-5-20)34-10-2-1-3-11-34/h4-7,14,18-19H,1-3,8-13,15-17H2,(H,30,31,32).

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

N-[[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 503.64 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 90453293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).