5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid

C30H52N10O2 — CID 118965426

About 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid

5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid (PubChem CID 118965426) has the molecular formula C30H52N10O2 and a molecular weight of 584.81 g/mol. Its IUPAC name is 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid
• PubChem CID: 118965426
• Molecular Formula: C30H52N10O2
• Molecular Weight: 584.81 g/mol
• Exact Mass: 584.43
• IUPAC Name: 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid
• SMILES: Cc1cc(NC2CCN(CCCCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
• InChI: InChI=1S/C30H52N10O2/c1-24-21-28(35-26-12-19-39(20-13-26)17-6-5-11-29(41)42)36-30(34-24)33-22-27-23-40(38-37-27)18-8-15-31-14-7-16-32-25-9-3-2-4-10-25/h21,23,25-26,31-32H,2-20,22H2,1H3,(H,41,42)(H2,33,34,35,36)
• InChIKey: VKNRUVYJGRUZEI-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 145.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.81
LogP ≤ 5	3.41
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 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid?

The IUPAC name of 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid (CID 118965426) is 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid.

What is the SMILES notation for 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid?

The canonical SMILES for 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid is Cc1cc(NC2CCN(CCCCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.

What is the InChIKey of 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid?

The InChIKey is VKNRUVYJGRUZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N10O2/c1-24-21-28(35-26-12-19-39(20-13-26)17-6-5-11-29(41)42)36-30(34-24)33-22-27-23-40(38-37-27)18-8-15-31-14-7-16-32-25-9-3-2-4-10-25/h21,23,25-26,31-32H,2-20,22H2,1H3,(H,41,42)(H2,33,34,35,36).

What are the key properties of 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid?

5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid has a molecular weight of 584.81 g/mol, XLogP of 3.41, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid is sourced from PubChem (CID 118965426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).