4-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid

C45H54N18O8 — CID 161254646

About 4-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid

4-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid (PubChem CID 161254646) has the molecular formula C45H54N18O8 and a molecular weight of 975.04 g/mol. Its IUPAC name is 4-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid
• PubChem CID: 161254646
• Molecular Formula: C45H54N18O8
• Molecular Weight: 975.04 g/mol
• Exact Mass: 974.44
• IUPAC Name: 4-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCn1cc(Nc2ncc3nnn(-c4ccc(OCCCC(=O)O)cc4)c3n2)cn1.NCCCn1cc(Nc2ncc3nnn(-c4ccc(OCCCC(=O)O)cc4)c3n2)cn1
• InChI: InChI=1S/C25H31N9O5.C20H23N9O3/c1-25(2,3)39-24(37)26-11-5-12-33-16-17(14-28-33)29-23-27-15-20-22(30-23)34(32-31-20)18-7-9-19(10-8-18)38-13-4-6-21(35)36;21-8-2-9-28-13-14(11-23-28)24-20-22-12-17-19(25-20)29(27-26-17)15-4-6-16(7-5-15)32-10-1-3-18(30)31/h7-10,14-16H,4-6,11-13H2,1-3H3,(H,26,37)(H,35,36)(H,27,29,30);4-7,11-13H,1-3,8-10,21H2,(H,30,31)(H,22,24,25)
• InChIKey: VBSUXZJVAPXVMW-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 330.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	975.04
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	6
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 4-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid?

The IUPAC name of 4-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid (CID 161254646) is 4-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid.

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

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

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

The InChIKey is VBSUXZJVAPXVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O5.C20H23N9O3/c1-25(2,3)39-24(37)26-11-5-12-33-16-17(14-28-33)29-23-27-15-20-22(30-23)34(32-31-20)18-7-9-19(10-8-18)38-13-4-6-21(35)36;21-8-2-9-28-13-14(11-23-28)24-20-22-12-17-19(25-20)29(27-26-17)15-4-6-16(7-5-15)32-10-1-3-18(30)31/h7-10,14-16H,4-6,11-13H2,1-3H3,(H,26,37)(H,35,36)(H,27,29,30);4-7,11-13H,1-3,8-10,21H2,(H,30,31)(H,22,24,25).

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

4-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid has a molecular weight of 975.04 g/mol, XLogP of 5.05, 23 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid is sourced from PubChem (CID 161254646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).