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

C31H31F2N7O2 — CID 118537348

IUPAC5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C=O)CC1
InChIInChI=1S/C31H31F2N7O2/c32-27(33)17-39-11-7-21(8-12-39)20-1-3-22(4-2-20)30-37-29-28(35-18-36-31(29)38-30)23-5-6-26(24(15-23)16-34)42-25-9-13-40(19-41)14-10-25/h1-6,15,18-19,21,25,27H,7-14,17H2,(H,35,36,37,38)
InChIKeyUAROTPQRUDFOGH-UHFFFAOYSA-N
MW571.63 g/mol
LogP5.00
Rot. Bonds8

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

5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile (PubChem CID 118537348) has the molecular formula C31H31F2N7O2 and a molecular weight of 571.63 g/mol. Its IUPAC name is 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile
PubChem CID118537348
Molecular FormulaC31H31F2N7O2
Molecular Weight571.63 g/mol
Exact Mass571.25
IUPAC Name5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C=O)CC1
InChIInChI=1S/C31H31F2N7O2/c32-27(33)17-39-11-7-21(8-12-39)20-1-3-22(4-2-20)30-37-29-28(35-18-36-31(29)38-30)23-5-6-26(24(15-23)16-34)42-25-9-13-40(19-41)14-10-25/h1-6,15,18-19,21,25,27H,7-14,17H2,(H,35,36,37,38)
InChIKeyUAROTPQRUDFOGH-UHFFFAOYSA-N
XLogP5.00
TPSA111.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 144973124
2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 118537407
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
CID 137413194
2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
CID 118537734
tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate
CID 137413122
6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine
CID 118537728
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
CID 118537640
tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537516
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
CID 118552174
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979052
6-chloro-8-[4-(4-methylpiperazin-1-yl)phenyl]-7H-purine;6-chloropyrimidine-4,5-diamine;4-(4-methylpiperazin-1-yl)benzoic acid;5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159314205
4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid
CID 154322024

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-formylpiperidin-4-yl)oxybenzonitrile?
The IUPAC name of 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile (CID 118537348) is 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-(1-formylpiperidin-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-formylpiperidin-4-yl)oxybenzonitrile?
The canonical SMILES for 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile is N#Cc1cc(-c2ncnc3nc(-c4ccc(C5CCN(CC(F)F)CC5)cc4)[nH]c23)ccc1OC1CCN(C=O)CC1.
What is the InChIKey of 5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile?
The InChIKey is UAROTPQRUDFOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O2/c32-27(33)17-39-11-7-21(8-12-39)20-1-3-22(4-2-20)30-37-29-28(35-18-36-31(29)38-30)23-5-6-26(24(15-23)16-34)42-25-9-13-40(19-41)14-10-25/h1-6,15,18-19,21,25,27H,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-(1-formylpiperidin-4-yl)oxybenzonitrile?
5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile has a molecular weight of 571.63 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 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-(1-formylpiperidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 118537348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).