3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid

C44H51N17O8 — CID 159916208

About 3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid

3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid (PubChem CID 159916208) has the molecular formula C44H51N17O8 and a molecular weight of 946.00 g/mol. Its IUPAC name is 3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid
• PubChem CID: 159916208
• Molecular Formula: C44H51N17O8
• Molecular Weight: 946.00 g/mol
• Exact Mass: 945.41
• IUPAC Name: 3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)CCCCn1cc(Nc2ncc3nnn(-c4ccc(OCCC(=O)O)cc4)c3n2)cn1.NCCCn1cc(Nc2ncc3nnn(-c4ccc(OCCC(=O)O)cc4)c3n2)cn1
• InChI: InChI=1S/C25H30N8O5.C19H21N9O3/c1-25(2,3)38-22(36)6-4-5-12-32-16-17(14-27-32)28-24-26-15-20-23(29-24)33(31-30-20)18-7-9-19(10-8-18)37-13-11-21(34)35;20-7-1-8-27-12-13(10-22-27)23-19-21-11-16-18(24-19)28(26-25-16)14-2-4-15(5-3-14)31-9-6-17(29)30/h7-10,14-16H,4-6,11-13H2,1-3H3,(H,34,35)(H,26,28,29);2-5,10-12H,1,6-9,20H2,(H,29,30)(H,21,23,24)
• InChIKey: NXUUECCUHOWSBS-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 318.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.00
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid?

The IUPAC name of 3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid (CID 159916208) is 3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid.

What is the SMILES notation for 3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid?

The canonical SMILES for 3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid is CC(C)(C)OC(=O)CCCCn1cc(Nc2ncc3nnn(-c4ccc(OCCC(=O)O)cc4)c3n2)cn1.NCCCn1cc(Nc2ncc3nnn(-c4ccc(OCCC(=O)O)cc4)c3n2)cn1.

What is the InChIKey of 3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid?

The InChIKey is NXUUECCUHOWSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O5.C19H21N9O3/c1-25(2,3)38-22(36)6-4-5-12-32-16-17(14-27-32)28-24-26-15-20-23(29-24)33(31-30-20)18-7-9-19(10-8-18)37-13-11-21(34)35;20-7-1-8-27-12-13(10-22-27)23-19-21-11-16-18(24-19)28(26-25-16)14-2-4-15(5-3-14)31-9-6-17(29)30/h7-10,14-16H,4-6,11-13H2,1-3H3,(H,34,35)(H,26,28,29);2-5,10-12H,1,6-9,20H2,(H,29,30)(H,21,23,24).

What are the key properties of 3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid?

3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid has a molecular weight of 946.00 g/mol, XLogP of 4.87, 22 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 159916208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).