2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile

C31H30F3N7O2 — CID 118537562

IUPAC2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C=O)CC1
InChIInChI=1S/C31H30F3N7O2/c32-31(33,34)17-40-11-7-21(8-12-40)20-1-3-22(4-2-20)29-38-28-27(36-18-37-30(28)39-29)23-5-6-26(24(15-23)16-35)43-25-9-13-41(19-42)14-10-25/h1-6,15,18-19,21,25H,7-14,17H2,(H,36,37,38,39)
InChIKeyWISWDBLLYNYCRE-UHFFFAOYSA-N
MW589.62 g/mol
LogP5.30
Rot. Bonds7

About 2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile

2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile (PubChem CID 118537562) has the molecular formula C31H30F3N7O2 and a molecular weight of 589.62 g/mol. Its IUPAC name is 2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile
PubChem CID118537562
Molecular FormulaC31H30F3N7O2
Molecular Weight589.62 g/mol
Exact Mass589.24
IUPAC Name2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C=O)CC1
InChIInChI=1S/C31H30F3N7O2/c32-31(33,34)17-40-11-7-21(8-12-40)20-1-3-22(4-2-20)29-38-28-27(36-18-37-30(28)39-29)23-5-6-26(24(15-23)16-35)43-25-9-13-41(19-42)14-10-25/h1-6,15,18-19,21,25H,7-14,17H2,(H,36,37,38,39)
InChIKeyWISWDBLLYNYCRE-UHFFFAOYSA-N
XLogP5.30
TPSA111.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The IUPAC name of 2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile (CID 118537562) is 2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile.
What is the SMILES notation for 2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The canonical SMILES for 2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile is N#Cc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C=O)CC1.
What is the InChIKey of 2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The InChIKey is WISWDBLLYNYCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O2/c32-31(33,34)17-40-11-7-21(8-12-40)20-1-3-22(4-2-20)29-38-28-27(36-18-37-30(28)39-29)23-5-6-26(24(15-23)16-35)43-25-9-13-41(19-42)14-10-25/h1-6,15,18-19,21,25H,7-14,17H2,(H,36,37,38,39).
What are the key properties of 2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile?
2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile has a molecular weight of 589.62 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-formylpiperidin-4-yl)oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile is sourced from PubChem (CID 118537562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).