1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one

C27H37N9O3 — CID 117083487

About 1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117083487) has the molecular formula C27H37N9O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
• PubChem CID: 117083487
• Molecular Formula: C27H37N9O3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.30
• IUPAC Name: 1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1CCn1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(NCCN3CCOCC3)nc21
• InChI: InChI=1S/C27H37N9O3/c37-23-2-1-8-35(23)10-11-36-20-29-24-25(30-21-3-5-22(6-4-21)34-14-18-39-19-15-34)31-27(32-26(24)36)28-7-9-33-12-16-38-17-13-33/h3-6,20H,1-2,7-19H2,(H2,28,30,31,32)
• InChIKey: JHLLCKARRFGFLR-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 112.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117083487) is 1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(NCCN3CCOCC3)nc21.

What is the InChIKey of 1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?

The InChIKey is JHLLCKARRFGFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O3/c37-23-2-1-8-35(23)10-11-36-20-29-24-25(30-21-3-5-22(6-4-21)34-14-18-39-19-15-34)31-27(32-26(24)36)28-7-9-33-12-16-38-17-13-33/h3-6,20H,1-2,7-19H2,(H2,28,30,31,32).

What are the key properties of 1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?

1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 535.65 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117083487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).