4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid

C27H35N8O5+ — CID 123490557

About 4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid

4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid (PubChem CID 123490557) has the molecular formula C27H35N8O5+ and a molecular weight of 551.63 g/mol. Its IUPAC name is 4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid
• PubChem CID: 123490557
• Molecular Formula: C27H35N8O5+
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.27
• IUPAC Name: 4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCn1cc(Nc2ncc3c(n2)[N+](C)(c2ccc(OCCCC(=O)O)cc2)C=N3)cn1
• InChI: InChI=1S/C27H34N8O5/c1-27(2,3)40-26(38)28-12-6-13-34-17-19(15-31-34)32-25-29-16-22-24(33-25)35(4,18-30-22)20-8-10-21(11-9-20)39-14-5-7-23(36)37/h8-11,15-18H,5-7,12-14H2,1-4H3,(H2-,28,29,32,33,36,37,38)/p+1
• InChIKey: AELMQQUWZRCOCV-UHFFFAOYSA-O
• XLogP: 4.52
• TPSA: 152.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid?

The IUPAC name of 4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid (CID 123490557) is 4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid?

The canonical SMILES for 4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid is CC(C)(C)OC(=O)NCCCn1cc(Nc2ncc3c(n2)[N+](C)(c2ccc(OCCCC(=O)O)cc2)C=N3)cn1.

What is the InChIKey of 4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid?

The InChIKey is AELMQQUWZRCOCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H34N8O5/c1-27(2,3)40-26(38)28-12-6-13-34-17-19(15-31-34)32-25-29-16-22-24(33-25)35(4,18-30-22)20-8-10-21(11-9-20)39-14-5-7-23(36)37/h8-11,15-18H,5-7,12-14H2,1-4H3,(H2-,28,29,32,33,36,37,38)/p+1.

What are the key properties of 4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid?

4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid has a molecular weight of 551.63 g/mol, XLogP of 4.52, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[9-methyl-2-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]purin-9-ium-9-yl]phenoxy]butanoic acid is sourced from PubChem (CID 123490557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).