Tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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

C₅₀H₆₃ClN₁₈O₁₀ — CID 160878639

About Tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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

Tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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 160878639) has the molecular formula C₅₀H₆₃ClN₁₈O₁₀ and a molecular weight of 1111.62 g/mol. Its IUPAC name is tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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: Tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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: 160878639
• Molecular Formula: C₅₀H₆₃ClN₁₈O₁₀
• Molecular Weight: 1111.62 g/mol
• Exact Mass: 1110.47
• IUPAC Name: tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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(N)cn1.CC(C)(C)OC(=O)NCCCn1cc(Nc2ncc3nnn(-c4ccc(OCCCC(=O)O)cc4)c3n2)cn1.O=C(O)CCCOc1ccc(-n2nnc3cnc(Cl)nc32)cc1
• InChI: InChI=1S/C25H31N9O5.C14H12ClN5O3.C11H20N4O2/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;15-14-16-8-11-13(17-14)20(19-18-11)9-3-5-10(6-4-9)23-7-1-2-12(21)22;1-11(2,3)17-10(16)13-5-4-6-15-8-9(12)7-14-15/h7-10,14-16H,4-6,11-13H2,1-3H3,(H,26,37)(H,35,36)(H,27,29,30);3-6,8H,1-2,7H2,(H,21,22);7-8H,4-6,12H2,1-3H3,(H,13,16)
• InChIKey: SMSSLTSXMXZJEF-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 356.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1111.62
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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 Tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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 160878639) is tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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 Tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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 Tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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(N)cn1.CC(C)(C)OC(=O)NCCCn1cc(Nc2ncc3nnn(-c4ccc(OCCCC(=O)O)cc4)c3n2)cn1.O=C(O)CCCOc1ccc(-n2nnc3cnc(Cl)nc32)cc1.

What is the InChIKey of Tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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 SMSSLTSXMXZJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O5.C14H12ClN5O3.C11H20N4O2/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;15-14-16-8-11-13(17-14)20(19-18-11)9-3-5-10(6-4-9)23-7-1-2-12(21)22;1-11(2,3)17-10(16)13-5-4-6-15-8-9(12)7-14-15/h7-10,14-16H,4-6,11-13H2,1-3H3,(H,26,37)(H,35,36)(H,27,29,30);3-6,8H,1-2,7H2,(H,21,22);7-8H,4-6,12H2,1-3H3,(H,13,16).

What are the key properties of Tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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?

Tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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 1111.62 g/mol, XLogP of 6.80, 22 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[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 160878639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160878639 — identifiers, structure, computed properties (public domain)

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