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

C30H31F2N7O — CID 118537416

IUPAC5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCNCC1
InChIInChI=1S/C30H31F2N7O/c31-26(32)17-39-13-9-20(10-14-39)19-1-3-21(4-2-19)29-37-28-27(35-18-36-30(28)38-29)22-5-6-25(23(15-22)16-33)40-24-7-11-34-12-8-24/h1-6,15,18,20,24,26,34H,7-14,17H2,(H,35,36,37,38)
InChIKeyDYVYNFDWCPVADF-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.13
Rot. Bonds7

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

5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile (PubChem CID 118537416) has the molecular formula C30H31F2N7O and a molecular weight of 543.62 g/mol. Its IUPAC name is 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile.

Molecular Properties

Compound Name5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
PubChem CID118537416
Molecular FormulaC30H31F2N7O
Molecular Weight543.62 g/mol
Exact Mass543.26
IUPAC Name5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCNCC1
InChIInChI=1S/C30H31F2N7O/c31-26(32)17-39-13-9-20(10-14-39)19-1-3-21(4-2-19)29-37-28-27(35-18-36-30(28)38-29)22-5-6-25(23(15-22)16-33)40-24-7-11-34-12-8-24/h1-6,15,18,20,24,26,34H,7-14,17H2,(H,35,36,37,38)
InChIKeyDYVYNFDWCPVADF-UHFFFAOYSA-N
XLogP5.13
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-piperidin-4-yloxybenzonitrile?
The IUPAC name of 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile (CID 118537416) is 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile.
What is the SMILES notation for 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
The canonical SMILES for 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile is N#Cc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCNCC1.
What is the InChIKey of 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
The InChIKey is DYVYNFDWCPVADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O/c31-26(32)17-39-13-9-20(10-14-39)19-1-3-21(4-2-19)29-37-28-27(35-18-36-30(28)38-29)22-5-6-25(23(15-22)16-33)40-24-7-11-34-12-8-24/h1-6,15,18,20,24,26,34H,7-14,17H2,(H,35,36,37,38).
What are the key properties of 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile has a molecular weight of 543.62 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-piperidin-4-yloxybenzonitrile is sourced from PubChem (CID 118537416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).