1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone

C29H48F3N11O — CID 121246671

About 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5-ethyl-6-(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]-5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 121246671) has the molecular formula C29H48F3N11O and a molecular weight of 623.77 g/mol. Its IUPAC name is 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5-ethyl-6-(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]-5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 121246671
• Molecular Formula: C29H48F3N11O
• Molecular Weight: 623.77 g/mol
• Exact Mass: 623.40
• IUPAC Name: 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
• SMILES: CCc1c(NC)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc1NC1CCN(C(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C29H48F3N11O/c1-3-24-25(33-2)38-28(39-26(24)37-22-11-17-42(18-12-22)27(44)29(30,31)32)36-19-23-20-43(41-40-23)16-8-14-34-13-7-15-35-21-9-5-4-6-10-21/h20-22,34-35H,3-19H2,1-2H3,(H3,33,36,37,38,39)
• InChIKey: PFHDOQVLKQCWHN-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 136.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.77
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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]-5-ethyl-6-(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]-5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 121246671) is 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5-ethyl-6-(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]-5-ethyl-6-(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]-5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone is CCc1c(NC)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc1NC1CCN(C(=O)C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is PFHDOQVLKQCWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48F3N11O/c1-3-24-25(33-2)38-28(39-26(24)37-22-11-17-42(18-12-22)27(44)29(30,31)32)36-19-23-20-43(41-40-23)16-8-14-34-13-7-15-35-21-9-5-4-6-10-21/h20-22,34-35H,3-19H2,1-2H3,(H3,33,36,37,38,39).

What are the key properties of 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5-ethyl-6-(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]-5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 623.77 g/mol, XLogP of 3.54, 16 rotatable bonds, 5 hydrogen bond donors, and 11 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]-5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 121246671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).