[(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite

C24H28IN9O — CID 90397984

About [(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite

[(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite (PubChem CID 90397984) has the molecular formula C24H28IN9O and a molecular weight of 585.45 g/mol. Its IUPAC name is [(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite.

Molecular Properties

• Compound Name: [(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite
• PubChem CID: 90397984
• Molecular Formula: C24H28IN9O
• Molecular Weight: 585.45 g/mol
• Exact Mass: 585.15
• IUPAC Name: [(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite
• SMILES: IO[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(-c5cnn(CCN6CCCC6)c5)cc4)c3n2)C1
• InChI: InChI=1S/C24H28IN9O/c25-35-21-8-5-19(13-21)28-24-26-15-22-23(29-24)34(31-30-22)20-6-3-17(4-7-20)18-14-27-33(16-18)12-11-32-9-1-2-10-32/h3-4,6-7,14-16,19,21H,1-2,5,8-13H2,(H,26,28,29)/t19-,21-/m1/s1
• InChIKey: QFODTUPOLOPWAC-TZIWHRDSSA-N
• XLogP: 3.87
• TPSA: 98.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.45
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite?

The IUPAC name of [(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite (CID 90397984) is [(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite.

What is the SMILES notation for [(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite?

The canonical SMILES for [(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite is IO[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(-c5cnn(CCN6CCCC6)c5)cc4)c3n2)C1.

What is the InChIKey of [(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite?

The InChIKey is QFODTUPOLOPWAC-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H28IN9O/c25-35-21-8-5-19(13-21)28-24-26-15-22-23(29-24)34(31-30-22)20-6-3-17(4-7-20)18-14-27-33(16-18)12-11-32-9-1-2-10-32/h3-4,6-7,14-16,19,21H,1-2,5,8-13H2,(H,26,28,29)/t19-,21-/m1/s1.

What are the key properties of [(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite?

[(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite has a molecular weight of 585.45 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-3-[[3-[4-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl] hypoiodite is sourced from PubChem (CID 90397984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).