1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-6-(methylamino)hexan-1-one

C35H57N11O — CID 145052005

About 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-6-(methylamino)hexan-1-one

1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-6-(methylamino)hexan-1-one (PubChem CID 145052005) has the molecular formula C35H57N11O and a molecular weight of 647.92 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]-6-(methylamino)hexan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-6-(methylamino)hexan-1-one
• PubChem CID: 145052005
• Molecular Formula: C35H57N11O
• Molecular Weight: 647.92 g/mol
• Exact Mass: 647.47
• IUPAC Name: 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-6-(methylamino)hexan-1-one
• SMILES: CNCCCCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1
• InChI: InChI=1S/C35H57N11O/c1-36-19-9-3-6-16-33(47)45-24-17-29(18-25-45)40-34-31-14-7-8-15-32(31)41-35(42-34)39-26-30-27-46(44-43-30)23-11-21-37-20-10-22-38-28-12-4-2-5-13-28/h7-8,14-15,27-29,36-38H,2-6,9-13,16-26H2,1H3,(H2,39,40,41,42)
• InChIKey: CLTWCMNEILMFCJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 136.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.92
LogP ≤ 5	4.31
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]quinazolin-4-yl]amino]piperidin-1-yl]-6-(methylamino)hexan-1-one?

The IUPAC name of 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-6-(methylamino)hexan-1-one (CID 145052005) is 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-6-(methylamino)hexan-1-one.

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]-6-(methylamino)hexan-1-one?

The canonical SMILES for 1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-6-(methylamino)hexan-1-one is CNCCCCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.

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]-6-(methylamino)hexan-1-one?

The InChIKey is CLTWCMNEILMFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57N11O/c1-36-19-9-3-6-16-33(47)45-24-17-29(18-25-45)40-34-31-14-7-8-15-32(31)41-35(42-34)39-26-30-27-46(44-43-30)23-11-21-37-20-10-22-38-28-12-4-2-5-13-28/h7-8,14-15,27-29,36-38H,2-6,9-13,16-26H2,1H3,(H2,39,40,41,42).

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]-6-(methylamino)hexan-1-one?

1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-6-(methylamino)hexan-1-one has a molecular weight of 647.92 g/mol, XLogP of 4.31, 20 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]quinazolin-4-yl]amino]piperidin-1-yl]-6-(methylamino)hexan-1-one is sourced from PubChem (CID 145052005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).