4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid

C28H27N9O5 — CID 123213297

About 4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid

4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid (PubChem CID 123213297) has the molecular formula C28H27N9O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is 4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid
• PubChem CID: 123213297
• Molecular Formula: C28H27N9O5
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.21
• IUPAC Name: 4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid
• SMILES: O=C(O)CCCn1cc(Nc2ncc3nnn(-c4ccc(OCCCN5C(=O)c6ccccc6C5O)cc4)c3n2)cn1
• InChI: InChI=1S/C28H27N9O5/c38-24(39)7-3-12-35-17-18(15-30-35)31-28-29-16-23-25(32-28)37(34-33-23)19-8-10-20(11-9-19)42-14-4-13-36-26(40)21-5-1-2-6-22(21)27(36)41/h1-2,5-6,8-11,15-17,26,40H,3-4,7,12-14H2,(H,38,39)(H,29,31,32)
• InChIKey: RAJRGABNZDHXKD-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 173.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid?

The IUPAC name of 4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid (CID 123213297) is 4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid.

What is the SMILES notation for 4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid?

The canonical SMILES for 4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid is O=C(O)CCCn1cc(Nc2ncc3nnn(-c4ccc(OCCCN5C(=O)c6ccccc6C5O)cc4)c3n2)cn1.

What is the InChIKey of 4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid?

The InChIKey is RAJRGABNZDHXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O5/c38-24(39)7-3-12-35-17-18(15-30-35)31-28-29-16-23-25(32-28)37(34-33-23)19-8-10-20(11-9-19)42-14-4-13-36-26(40)21-5-1-2-6-22(21)27(36)41/h1-2,5-6,8-11,15-17,26,40H,3-4,7,12-14H2,(H,38,39)(H,29,31,32).

What are the key properties of 4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid?

4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid has a molecular weight of 569.58 g/mol, XLogP of 2.93, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[4-[3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 123213297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).