2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile

C29H29N7O4 — CID 118537508

IUPAC2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C29H29N7O4/c30-16-21-15-20(3-6-24(21)40-23-7-9-36(10-8-23)25(38)17-37)26-27-29(32-18-31-26)34-28(33-27)19-1-4-22(5-2-19)35-11-13-39-14-12-35/h1-6,15,18,23,37H,7-14,17H2,(H,31,32,33,34)
InChIKeyGRIJRASLOUHMJH-UHFFFAOYSA-N
MW539.60 g/mol
LogP2.76
Rot. Bonds6

About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile (PubChem CID 118537508) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
PubChem CID118537508
Molecular FormulaC29H29N7O4
Molecular Weight539.60 g/mol
Exact Mass539.23
IUPAC Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C29H29N7O4/c30-16-21-15-20(3-6-24(21)40-23-7-9-36(10-8-23)25(38)17-37)26-27-29(32-18-31-26)34-28(33-27)19-1-4-22(5-2-19)35-11-13-39-14-12-35/h1-6,15,18,23,37H,7-14,17H2,(H,31,32,33,34)
InChIKeyGRIJRASLOUHMJH-UHFFFAOYSA-N
XLogP2.76
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile (CID 118537508) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile is N#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The InChIKey is GRIJRASLOUHMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4/c30-16-21-15-20(3-6-24(21)40-23-7-9-36(10-8-23)25(38)17-37)26-27-29(32-18-31-26)34-28(33-27)19-1-4-22(5-2-19)35-11-13-39-14-12-35/h1-6,15,18,23,37H,7-14,17H2,(H,31,32,33,34).
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile has a molecular weight of 539.60 g/mol, XLogP of 2.76, 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)piperidin-4-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile is sourced from PubChem (CID 118537508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).