5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

C32H33F2N7O3 — CID 118537414

IUPAC5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C32H33F2N7O3/c33-27(34)17-40-11-7-21(8-12-40)20-1-3-22(4-2-20)31-38-30-29(36-19-37-32(30)39-31)23-5-6-26(24(15-23)16-35)44-25-9-13-41(14-10-25)28(43)18-42/h1-6,15,19,21,25,27,42H,7-14,17-18H2,(H,36,37,38,39)
InChIKeyHXICXBITQYMWNF-UHFFFAOYSA-N
MW601.66 g/mol
LogP4.37
Rot. Bonds8

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

5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 118537414) has the molecular formula C32H33F2N7O3 and a molecular weight of 601.66 g/mol. Its IUPAC name is 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
PubChem CID118537414
Molecular FormulaC32H33F2N7O3
Molecular Weight601.66 g/mol
Exact Mass601.26
IUPAC Name5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C32H33F2N7O3/c33-27(34)17-40-11-7-21(8-12-40)20-1-3-22(4-2-20)31-38-30-29(36-19-37-32(30)39-31)23-5-6-26(24(15-23)16-35)44-25-9-13-41(14-10-25)28(43)18-42/h1-6,15,19,21,25,27,42H,7-14,17-18H2,(H,36,37,38,39)
InChIKeyHXICXBITQYMWNF-UHFFFAOYSA-N
XLogP4.37
TPSA131.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (CID 118537414) is 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is N#Cc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is HXICXBITQYMWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N7O3/c33-27(34)17-40-11-7-21(8-12-40)20-1-3-22(4-2-20)31-38-30-29(36-19-37-32(30)39-31)23-5-6-26(24(15-23)16-35)44-25-9-13-41(14-10-25)28(43)18-42/h1-6,15,19,21,25,27,42H,7-14,17-18H2,(H,36,37,38,39).
What are the key properties of 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 601.66 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118537414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).