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

C30H30F3N7O — CID 118537573

IUPAC2-piperidin-4-yloxy-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)ccc1OC1CCNCC1
InChIInChI=1S/C30H30F3N7O/c31-30(32,33)17-40-13-9-20(10-14-40)19-1-3-21(4-2-19)28-38-27-26(36-18-37-29(27)39-28)22-5-6-25(23(15-22)16-34)41-24-7-11-35-12-8-24/h1-6,15,18,20,24,35H,7-14,17H2,(H,36,37,38,39)
InChIKeyVJMPKACKJOXZGT-UHFFFAOYSA-N
MW561.61 g/mol
LogP5.43
Rot. Bonds6

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

2-piperidin-4-yloxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile (PubChem CID 118537573) has the molecular formula C30H30F3N7O and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-piperidin-4-yloxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-piperidin-4-yloxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile
PubChem CID118537573
Molecular FormulaC30H30F3N7O
Molecular Weight561.61 g/mol
Exact Mass561.25
IUPAC Name2-piperidin-4-yloxy-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)ccc1OC1CCNCC1
InChIInChI=1S/C30H30F3N7O/c31-30(32,33)17-40-13-9-20(10-14-40)19-1-3-21(4-2-19)28-38-27-26(36-18-37-29(27)39-28)22-5-6-25(23(15-22)16-34)41-24-7-11-35-12-8-24/h1-6,15,18,20,24,35H,7-14,17H2,(H,36,37,38,39)
InChIKeyVJMPKACKJOXZGT-UHFFFAOYSA-N
XLogP5.43
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-yloxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The IUPAC name of 2-piperidin-4-yloxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile (CID 118537573) is 2-piperidin-4-yloxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile.
What is the SMILES notation for 2-piperidin-4-yloxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The canonical SMILES for 2-piperidin-4-yloxy-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)ccc1OC1CCNCC1.
What is the InChIKey of 2-piperidin-4-yloxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The InChIKey is VJMPKACKJOXZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O/c31-30(32,33)17-40-13-9-20(10-14-40)19-1-3-21(4-2-19)28-38-27-26(36-18-37-29(27)39-28)22-5-6-25(23(15-22)16-34)41-24-7-11-35-12-8-24/h1-6,15,18,20,24,35H,7-14,17H2,(H,36,37,38,39).
What are the key properties of 2-piperidin-4-yloxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile?
2-piperidin-4-yloxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile has a molecular weight of 561.61 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-yloxy-5-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]benzonitrile is sourced from PubChem (CID 118537573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).