1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium

C25H30I3N8OV — CID 158398831

About 1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium

1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium (PubChem CID 158398831) has the molecular formula C25H30I3N8OV and a molecular weight of 890.23 g/mol. Its IUPAC name is 1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium.

Molecular Properties

• Compound Name: 1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium
• PubChem CID: 158398831
• Molecular Formula: C25H30I3N8OV
• Molecular Weight: 890.23 g/mol
• Exact Mass: 889.91
• IUPAC Name: 1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium
• SMILES: CC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3nn(C(C)C)cc3n2)CC1.I[V](I)I
• InChI: InChI=1S/C25H30N8O.3HI.V/c1-16(2)33-15-22-23(30-33)24(29-25(28-22)32-11-9-31(10-12-32)18(4)34)27-17(3)20-13-19-7-5-6-8-21(19)26-14-20;;;;/h5-8,13-17H,9-12H2,1-4H3,(H,27,28,29);3*1H;/q;;;;+3/p-3/t17-;;;;/m1..../s1
• InChIKey: GXVVBAGAYLVQMO-GIZSFIMASA-K
• XLogP: 6.45
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.23
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium?

The IUPAC name of 1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium (CID 158398831) is 1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium.

What is the SMILES notation for 1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium?

The canonical SMILES for 1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium is CC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3nn(C(C)C)cc3n2)CC1.I[V](I)I.

What is the InChIKey of 1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium?

The InChIKey is GXVVBAGAYLVQMO-GIZSFIMASA-K. The full InChI is InChI=1S/C25H30N8O.3HI.V/c1-16(2)33-15-22-23(30-33)24(29-25(28-22)32-11-9-31(10-12-32)18(4)34)27-17(3)20-13-19-7-5-6-8-21(19)26-14-20;;;;/h5-8,13-17H,9-12H2,1-4H3,(H,27,28,29);3*1H;/q;;;;+3/p-3/t17-;;;;/m1..../s1.

What are the key properties of 1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium?

1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium has a molecular weight of 890.23 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-propan-2-yl-7-[[(1R)-1-quinolin-3-ylethyl]amino]pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone;triiodovanadium is sourced from PubChem (CID 158398831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).