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

C27H32N8O — CID 117090151

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

1-[3-[[9-cyclohexyl-2-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117090151) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 1-[3-[[9-cyclohexyl-2-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[9-cyclohexyl-2-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 117090151
• Molecular Formula: C27H32N8O
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.27
• IUPAC Name: 1-[3-[[9-cyclohexyl-2-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1CCCNc1nc(Nc2nccc3ccccc23)nc2c1ncn2C1CCCCC1
• InChI: InChI=1S/C27H32N8O/c36-22-12-6-16-34(22)17-7-14-28-25-23-26(35(18-30-23)20-9-2-1-3-10-20)33-27(32-25)31-24-21-11-5-4-8-19(21)13-15-29-24/h4-5,8,11,13,15,18,20H,1-3,6-7,9-10,12,14,16-17H2,(H2,28,29,31,32,33)
• InChIKey: OCBBPONTTNZOFB-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[9-cyclohexyl-2-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117090151) is 1-[3-[[9-cyclohexyl-2-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-[3-[[9-cyclohexyl-2-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(Nc2nccc3ccccc23)nc2c1ncn2C1CCCCC1.

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

The InChIKey is OCBBPONTTNZOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c36-22-12-6-16-34(22)17-7-14-28-25-23-26(35(18-30-23)20-9-2-1-3-10-20)33-27(32-25)31-24-21-11-5-4-8-19(21)13-15-29-24/h4-5,8,11,13,15,18,20H,1-3,6-7,9-10,12,14,16-17H2,(H2,28,29,31,32,33).

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

1-[3-[[9-cyclohexyl-2-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 484.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[9-cyclohexyl-2-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117090151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).