2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile

C28H29N7O4 — CID 144973121

About 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile

2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 144973121) has the molecular formula C28H29N7O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
• PubChem CID: 144973121
• Molecular Formula: C28H29N7O4
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.23
• IUPAC Name: 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
• SMILES: N#CC1CC(c2ncnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)=CC=C1OC1CCN(C(=O)CO)C1
• InChI: InChI=1S/C28H29N7O4/c29-14-20-13-19(3-6-23(20)39-22-7-8-35(15-22)24(37)16-36)25-26-28(31-17-30-25)33-27(32-26)18-1-4-21(5-2-18)34-9-11-38-12-10-34/h1-6,17,20,22,36H,7-13,15-16H2,(H,30,31,32,33)
• InChIKey: ZVLMYVIKURWRBS-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 140.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?

The IUPAC name of 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile (CID 144973121) is 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile.

What is the SMILES notation for 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?

The canonical SMILES for 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile is N#CC1CC(c2ncnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)=CC=C1OC1CCN(C(=O)CO)C1.

What is the InChIKey of 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?

The InChIKey is ZVLMYVIKURWRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4/c29-14-20-13-19(3-6-23(20)39-22-7-8-35(15-22)24(37)16-36)25-26-28(31-17-30-25)33-27(32-26)18-1-4-21(5-2-18)34-9-11-38-12-10-34/h1-6,17,20,22,36H,7-13,15-16H2,(H,30,31,32,33).

What are the key properties of 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?

2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 527.59 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 144973121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).