1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one

C₂₂H₂₉N₉O — CID 117085284

About 1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117085284) has the molecular formula C₂₂H₂₉N₉O and a molecular weight of 435.54 g/mol. Its IUPAC name is 1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 117085284
• Molecular Formula: C₂₂H₂₉N₉O
• Molecular Weight: 435.54 g/mol
• Exact Mass: 435.25
• IUPAC Name: 1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1CCCNc1nc(Nc2cnccn2)nc2c1ncn2C1CCCCC1
• InChI: InChI=1S/C22H29N9O/c32-18-8-4-12-30(18)13-5-9-25-20-19-21(31(15-26-19)16-6-2-1-3-7-16)29-22(28-20)27-17-14-23-10-11-24-17/h10-11,14-16H,1-9,12-13H2,(H2,24,25,27,28,29)
• InChIKey: LQMJLWQCMKCFRZ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.54
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117085284) is 1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(Nc2cnccn2)nc2c1ncn2C1CCCCC1.

What is the InChIKey of 1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?

The InChIKey is LQMJLWQCMKCFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O/c32-18-8-4-12-30(18)13-5-9-25-20-19-21(31(15-26-19)16-6-2-1-3-7-16)29-22(28-20)27-17-14-23-10-11-24-17/h10-11,14-16H,1-9,12-13H2,(H2,24,25,27,28,29).

What are the key properties of 1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?

1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 435.54 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117085284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117085284 — identifiers, structure, computed properties (public domain)

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