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

C25H28N10O2 — CID 117079279

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

1-[2-[6-(4-morpholin-4-ylanilino)-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117079279) has the molecular formula C25H28N10O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is 1-[2-[6-(4-morpholin-4-ylanilino)-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[6-(4-morpholin-4-ylanilino)-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
• PubChem CID: 117079279
• Molecular Formula: C25H28N10O2
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.24
• IUPAC Name: 1-[2-[6-(4-morpholin-4-ylanilino)-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1CCn1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ncccn3)nc21
• InChI: InChI=1S/C25H28N10O2/c36-20-3-1-10-34(20)11-12-35-17-28-21-22(30-25(31-23(21)35)32-24-26-8-2-9-27-24)29-18-4-6-19(7-5-18)33-13-15-37-16-14-33/h2,4-9,17H,1,3,10-16H2,(H2,26,27,29,30,31,32)
• InChIKey: GHDFRRKHAZQDJO-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	2.56
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-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[6-(4-morpholin-4-ylanilino)-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117079279) is 1-[2-[6-(4-morpholin-4-ylanilino)-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-[2-[6-(4-morpholin-4-ylanilino)-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ncccn3)nc21.

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

The InChIKey is GHDFRRKHAZQDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N10O2/c36-20-3-1-10-34(20)11-12-35-17-28-21-22(30-25(31-23(21)35)32-24-26-8-2-9-27-24)29-18-4-6-19(7-5-18)33-13-15-37-16-14-33/h2,4-9,17H,1,3,10-16H2,(H2,26,27,29,30,31,32).

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

1-[2-[6-(4-morpholin-4-ylanilino)-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 500.57 g/mol, XLogP of 2.56, 8 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-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117079279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).