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

C30H43F3N10O — CID 118965246

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

1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 118965246) has the molecular formula C30H43F3N10O and a molecular weight of 616.74 g/mol. Its IUPAC name is 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-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]quinazolin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 118965246
• Molecular Formula: C30H43F3N10O
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.36
• IUPAC Name: 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(F)(F)F
• InChI: InChI=1S/C30H43F3N10O/c31-30(32,33)28(44)42-18-12-23(13-19-42)37-27-25-10-4-5-11-26(25)38-29(39-27)36-20-24-21-43(41-40-24)17-7-15-34-14-6-16-35-22-8-2-1-3-9-22/h4-5,10-11,21-23,34-35H,1-3,6-9,12-20H2,(H2,36,37,38,39)
• InChIKey: MUDFWIOGUUMGMH-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 124.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	4.09
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]quinazolin-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]quinazolin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 118965246) is 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-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]quinazolin-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]quinazolin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(F)(F)F.

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

The InChIKey is MUDFWIOGUUMGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F3N10O/c31-30(32,33)28(44)42-18-12-23(13-19-42)37-27-25-10-4-5-11-26(25)38-29(39-27)36-20-24-21-43(41-40-24)17-7-15-34-14-6-16-35-22-8-2-1-3-9-22/h4-5,10-11,21-23,34-35H,1-3,6-9,12-20H2,(H2,36,37,38,39).

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

1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 616.74 g/mol, XLogP of 4.09, 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]quinazolin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 118965246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).