5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

C29H28FN7O4 — CID 118537690

IUPAC5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)c(F)c4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C29H28FN7O4/c30-22-14-19(1-3-23(22)36-9-11-40-12-10-36)28-34-27-26(32-17-33-29(27)35-28)18-2-4-24(20(13-18)15-31)41-21-5-7-37(8-6-21)25(39)16-38/h1-4,13-14,17,21,38H,5-12,16H2,(H,32,33,34,35)
InChIKeyVIURSDPOFRRBCH-UHFFFAOYSA-N
MW557.59 g/mol
LogP2.90
Rot. Bonds6

About 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 118537690) has the molecular formula C29H28FN7O4 and a molecular weight of 557.59 g/mol. Its IUPAC name is 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
PubChem CID118537690
Molecular FormulaC29H28FN7O4
Molecular Weight557.59 g/mol
Exact Mass557.22
IUPAC Name5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)c(F)c4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C29H28FN7O4/c30-22-14-19(1-3-23(22)36-9-11-40-12-10-36)28-34-27-26(32-17-33-29(27)35-28)18-2-4-24(20(13-18)15-31)41-21-5-7-37(8-6-21)25(39)16-38/h1-4,13-14,17,21,38H,5-12,16H2,(H,32,33,34,35)
InChIKeyVIURSDPOFRRBCH-UHFFFAOYSA-N
XLogP2.90
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.59
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (CID 118537690) is 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is N#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)c(F)c4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is VIURSDPOFRRBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O4/c30-22-14-19(1-3-23(22)36-9-11-40-12-10-36)28-34-27-26(32-17-33-29(27)35-28)18-2-4-24(20(13-18)15-31)41-21-5-7-37(8-6-21)25(39)16-38/h1-4,13-14,17,21,38H,5-12,16H2,(H,32,33,34,35).
What are the key properties of 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 557.59 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118537690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).