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

C30H54N10O2 — CID 145051885

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

5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid (PubChem CID 145051885) has the molecular formula C30H54N10O2 and a molecular weight of 586.83 g/mol. Its IUPAC name is 5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)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-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid
• PubChem CID: 145051885
• Molecular Formula: C30H54N10O2
• Molecular Weight: 586.83 g/mol
• Exact Mass: 586.44
• IUPAC Name: 5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid
• SMILES: CCCC(CC)NCCCNCCCn1cc(CNc2nc(C)cc(NC3CCN(CCCCC(=O)O)CC3)n2)nn1
• InChI: InChI=1S/C30H54N10O2/c1-4-10-25(5-2)32-16-8-14-31-15-9-18-40-23-27(37-38-40)22-33-30-34-24(3)21-28(36-30)35-26-12-19-39(20-13-26)17-7-6-11-29(41)42/h21,23,25-26,31-32H,4-20,22H2,1-3H3,(H,41,42)(H2,33,34,35,36)
• InChIKey: XQTXAFIXZBWJDV-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 145.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.83
LogP ≤ 5	3.66
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-(hexan-3-ylamino)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-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid (CID 145051885) is 5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)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-(hexan-3-ylamino)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-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid is CCCC(CC)NCCCNCCCn1cc(CNc2nc(C)cc(NC3CCN(CCCCC(=O)O)CC3)n2)nn1.

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

The InChIKey is XQTXAFIXZBWJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N10O2/c1-4-10-25(5-2)32-16-8-14-31-15-9-18-40-23-27(37-38-40)22-33-30-34-24(3)21-28(36-30)35-26-12-19-39(20-13-26)17-7-6-11-29(41)42/h21,23,25-26,31-32H,4-20,22H2,1-3H3,(H,41,42)(H2,33,34,35,36).

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

5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid has a molecular weight of 586.83 g/mol, XLogP of 3.66, 22 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-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid is sourced from PubChem (CID 145051885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).