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

C23H25N9O2 — CID 117086525

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

1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117086525) has the molecular formula C23H25N9O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
• PubChem CID: 117086525
• Molecular Formula: C23H25N9O2
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.21
• IUPAC Name: 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1CCn1cnc2c(NCCc3ccc(O)cc3)nc(Nc3ccncn3)nc21
• InChI: InChI=1S/C23H25N9O2/c33-17-5-3-16(4-6-17)7-10-25-21-20-22(30-23(29-21)28-18-8-9-24-14-26-18)32(15-27-20)13-12-31-11-1-2-19(31)34/h3-6,8-9,14-15,33H,1-2,7,10-13H2,(H2,24,25,26,28,29,30)
• InChIKey: JLMMSLRHBNXSRM-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 133.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117086525) is 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NCCc3ccc(O)cc3)nc(Nc3ccncn3)nc21.

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

The InChIKey is JLMMSLRHBNXSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O2/c33-17-5-3-16(4-6-17)7-10-25-21-20-22(30-23(29-21)28-18-8-9-24-14-26-18)32(15-27-20)13-12-31-11-1-2-19(31)34/h3-6,8-9,14-15,33H,1-2,7,10-13H2,(H2,24,25,26,28,29,30).

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

1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 459.51 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117086525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).