5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

C26H25N7O2 — CID 118537484

IUPAC5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C26H25N7O2/c27-14-19-13-18(3-6-22(19)35-21-7-8-28-15-21)23-24-26(30-16-29-23)32-25(31-24)17-1-4-20(5-2-17)33-9-11-34-12-10-33/h1-6,13,16,21,28H,7-12,15H2,(H,29,30,31,32)/t21-/m1/s1
InChIKeyDXMXVJNPJWBHQG-OAQYLSRUSA-N
MW467.53 g/mol
LogP3.14
Rot. Bonds5

About 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 118537484) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
PubChem CID118537484
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C26H25N7O2/c27-14-19-13-18(3-6-22(19)35-21-7-8-28-15-21)23-24-26(30-16-29-23)32-25(31-24)17-1-4-20(5-2-17)33-9-11-34-12-10-33/h1-6,13,16,21,28H,7-12,15H2,(H,29,30,31,32)/t21-/m1/s1
InChIKeyDXMXVJNPJWBHQG-OAQYLSRUSA-N
XLogP3.14
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 118537484) is 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is N#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1O[C@@H]1CCNC1.
What is the InChIKey of 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is DXMXVJNPJWBHQG-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25N7O2/c27-14-19-13-18(3-6-22(19)35-21-7-8-28-15-21)23-24-26(30-16-29-23)32-25(31-24)17-1-4-20(5-2-17)33-9-11-34-12-10-33/h1-6,13,16,21,28H,7-12,15H2,(H,29,30,31,32)/t21-/m1/s1.
What are the key properties of 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 467.53 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 118537484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).