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

C29H30F2N8O — CID 118537610

IUPAC5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCNCC1
InChIInChI=1S/C29H30F2N8O/c30-25(31)17-38-11-13-39(14-12-38)22-4-1-19(2-5-22)28-36-27-26(34-18-35-29(27)37-28)20-3-6-24(21(15-20)16-32)40-23-7-9-33-10-8-23/h1-6,15,18,23,25,33H,7-14,17H2,(H,34,35,36,37)
InChIKeyGEMZAQKPULZSJL-UHFFFAOYSA-N
MW544.61 g/mol
LogP4.08
Rot. Bonds7

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

5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile (PubChem CID 118537610) has the molecular formula C29H30F2N8O and a molecular weight of 544.61 g/mol. Its IUPAC name is 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile.

Molecular Properties

Compound Name5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
PubChem CID118537610
Molecular FormulaC29H30F2N8O
Molecular Weight544.61 g/mol
Exact Mass544.25
IUPAC Name5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCNCC1
InChIInChI=1S/C29H30F2N8O/c30-25(31)17-38-11-13-39(14-12-38)22-4-1-19(2-5-22)28-36-27-26(34-18-35-29(27)37-28)20-3-6-24(21(15-20)16-32)40-23-7-9-33-10-8-23/h1-6,15,18,23,25,33H,7-14,17H2,(H,34,35,36,37)
InChIKeyGEMZAQKPULZSJL-UHFFFAOYSA-N
XLogP4.08
TPSA105.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
The IUPAC name of 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile (CID 118537610) is 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile.
What is the SMILES notation for 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
The canonical SMILES for 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile is N#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCNCC1.
What is the InChIKey of 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
The InChIKey is GEMZAQKPULZSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O/c30-25(31)17-38-11-13-39(14-12-38)22-4-1-19(2-5-22)28-36-27-26(34-18-35-29(27)37-28)20-3-6-24(21(15-20)16-32)40-23-7-9-33-10-8-23/h1-6,15,18,23,25,33H,7-14,17H2,(H,34,35,36,37).
What are the key properties of 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile has a molecular weight of 544.61 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile is sourced from PubChem (CID 118537610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).