2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile

C32H34N8O4 — CID 137413194

IUPAC2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCN(C6COC6)CC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C32H34N8O4/c33-16-23-15-22(3-6-27(23)44-26-7-9-40(10-8-26)28(42)17-41)29-30-32(35-20-34-29)37-31(36-30)21-1-4-24(5-2-21)38-11-13-39(14-12-38)25-18-43-19-25/h1-6,15,20,25-26,41H,7-14,17-19H2,(H,34,35,36,37)
InChIKeyZSCIUAAPWXBWIT-UHFFFAOYSA-N
MW594.68 g/mol
LogP2.44
Rot. Bonds7

About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile (PubChem CID 137413194) has the molecular formula C32H34N8O4 and a molecular weight of 594.68 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
PubChem CID137413194
Molecular FormulaC32H34N8O4
Molecular Weight594.68 g/mol
Exact Mass594.27
IUPAC Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCN(C6COC6)CC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C32H34N8O4/c33-16-23-15-22(3-6-27(23)44-26-7-9-40(10-8-26)28(42)17-41)29-30-32(35-20-34-29)37-31(36-30)21-1-4-24(5-2-21)38-11-13-39(14-12-38)25-18-43-19-25/h1-6,15,20,25-26,41H,7-14,17-19H2,(H,34,35,36,37)
InChIKeyZSCIUAAPWXBWIT-UHFFFAOYSA-N
XLogP2.44
TPSA143.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.68
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
CID 118537734
2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 118537407
formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 144973124
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
2-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979314
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
2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979182
3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid
CID 135276761
2-[(3R,5R)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979184
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 144973121
5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile
CID 147522127

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The IUPAC name of 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) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile is N#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCN(C6COC6)CC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The InChIKey is ZSCIUAAPWXBWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O4/c33-16-23-15-22(3-6-27(23)44-26-7-9-40(10-8-26)28(42)17-41)29-30-32(35-20-34-29)37-31(36-30)21-1-4-24(5-2-21)38-11-13-39(14-12-38)25-18-43-19-25/h1-6,15,20,25-26,41H,7-14,17-19H2,(H,34,35,36,37).
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile has a molecular weight of 594.68 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile is sourced from PubChem (CID 137413194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).