5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile

C31H33N5O4 — CID 118537547

IUPAC5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(O)c1ccc(-c2nc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3n2C2CCCCO2)cc1
InChIInChI=1S/C31H33N5O4/c1-31(2,37)23-9-6-20(7-10-23)29-35-28-27(33-19-34-30(28)36(29)26-5-3-4-14-39-26)21-8-11-25(22(17-21)18-32)40-24-12-15-38-16-13-24/h6-11,17,19,24,26,37H,3-5,12-16H2,1-2H3
InChIKeyFUGSBLZXYMGNIR-UHFFFAOYSA-N
MW539.64 g/mol
LogP5.52
Rot. Bonds6

About 5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile

5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537547) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is 5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537547
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC Name5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(O)c1ccc(-c2nc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3n2C2CCCCO2)cc1
InChIInChI=1S/C31H33N5O4/c1-31(2,37)23-9-6-20(7-10-23)29-35-28-27(33-19-34-30(28)36(29)26-5-3-4-14-39-26)21-8-11-25(22(17-21)18-32)40-24-12-15-38-16-13-24/h6-11,17,19,24,26,37H,3-5,12-16H2,1-2H3
InChIKeyFUGSBLZXYMGNIR-UHFFFAOYSA-N
XLogP5.52
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551996
5-(2-chloro-5-fluoropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile
CID 138576557
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide
CID 118979524
2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
CID 118537734
5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973232
5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
CID 118537451
formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 144973124
5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295372
2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 71295188
2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile
CID 118552176
5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118979166
N-(3,4,4a,8a-tetrahydro-2H-chromen-3-yl)-4-[8-[3-cyano-4-(oxan-4-yloxy)phenyl]-4H-pyrano[3,2-b]pyridin-2-yl]benzamide
CID 123702819

Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537547) is 5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(O)c1ccc(-c2nc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3n2C2CCCCO2)cc1.
What is the InChIKey of 5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is FUGSBLZXYMGNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-31(2,37)23-9-6-20(7-10-23)29-35-28-27(33-19-34-30(28)36(29)26-5-3-4-14-39-26)21-8-11-25(22(17-21)18-32)40-24-12-15-38-16-13-24/h6-11,17,19,24,26,37H,3-5,12-16H2,1-2H3.
What are the key properties of 5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 539.64 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[4-(2-hydroxypropan-2-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).