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

C32H32F3N7O3 — CID 118537625

IUPAC2-[1-(2-hydroxyacetyl)piperidin-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)CO)CC1
InChIInChI=1S/C32H32F3N7O3/c33-32(34,35)18-41-11-7-21(8-12-41)20-1-3-22(4-2-20)30-39-29-28(37-19-38-31(29)40-30)23-5-6-26(24(15-23)16-36)45-25-9-13-42(14-10-25)27(44)17-43/h1-6,15,19,21,25,43H,7-14,17-18H2,(H,37,38,39,40)
InChIKeyMCVZGUNLGAFYGU-UHFFFAOYSA-N
MW619.65 g/mol
LogP4.66
Rot. Bonds7

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

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile (PubChem CID 118537625) has the molecular formula C32H32F3N7O3 and a molecular weight of 619.65 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-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-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile
PubChem CID118537625
Molecular FormulaC32H32F3N7O3
Molecular Weight619.65 g/mol
Exact Mass619.25
IUPAC Name2-[1-(2-hydroxyacetyl)piperidin-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)CO)CC1
InChIInChI=1S/C32H32F3N7O3/c33-32(34,35)18-41-11-7-21(8-12-41)20-1-3-22(4-2-20)30-39-29-28(37-19-38-31(29)40-30)23-5-6-26(24(15-23)16-36)45-25-9-13-42(14-10-25)27(44)17-43/h1-6,15,19,21,25,43H,7-14,17-18H2,(H,37,38,39,40)
InChIKeyMCVZGUNLGAFYGU-UHFFFAOYSA-N
XLogP4.66
TPSA131.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.65
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-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-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile (CID 118537625) is 2-[1-(2-hydroxyacetyl)piperidin-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-(2-hydroxyacetyl)piperidin-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-(2-hydroxyacetyl)piperidin-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)CO)CC1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The InChIKey is MCVZGUNLGAFYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O3/c33-32(34,35)18-41-11-7-21(8-12-41)20-1-3-22(4-2-20)30-39-29-28(37-19-38-31(29)40-30)23-5-6-26(24(15-23)16-36)45-25-9-13-42(14-10-25)27(44)17-43/h1-6,15,19,21,25,43H,7-14,17-18H2,(H,37,38,39,40).
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-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 619.65 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)piperidin-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 118537625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).