1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone

C26H41F3N10O — CID 118965336

About 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 118965336) has the molecular formula C26H41F3N10O and a molecular weight of 566.68 g/mol. Its IUPAC name is 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 118965336
• Molecular Formula: C26H41F3N10O
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.34
• IUPAC Name: 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(N1CCC(Nc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1)C(F)(F)F
• InChI: InChI=1S/C26H41F3N10O/c27-26(28,29)24(40)38-16-9-21(10-17-38)34-23-8-14-32-25(35-23)33-18-22-19-39(37-36-22)15-5-12-30-11-4-13-31-20-6-2-1-3-7-20/h8,14,19-21,30-31H,1-7,9-13,15-18H2,(H2,32,33,34,35)
• InChIKey: HBLPTIYJPITKMA-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 124.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 118965336) is 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(Nc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1)C(F)(F)F.

What is the InChIKey of 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is HBLPTIYJPITKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F3N10O/c27-26(28,29)24(40)38-16-9-21(10-17-38)34-23-8-14-32-25(35-23)33-18-22-19-39(37-36-22)15-5-12-30-11-4-13-31-20-6-2-1-3-7-20/h8,14,19-21,30-31H,1-7,9-13,15-18H2,(H2,32,33,34,35).

What are the key properties of 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?

1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 566.68 g/mol, XLogP of 2.94, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 118965336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).