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

C30H31N7O3 — CID 118537734

IUPAC2-(oxan-4-yloxy)-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)ccc1OC1CCOCC1
InChIInChI=1S/C30H31N7O3/c31-16-22-15-21(3-6-26(22)40-25-7-13-38-14-8-25)27-28-30(33-19-32-27)35-29(34-28)20-1-4-23(5-2-20)36-9-11-37(12-10-36)24-17-39-18-24/h1-6,15,19,24-25H,7-14,17-18H2,(H,32,33,34,35)
InChIKeyLZOUJBLQAAEDKK-UHFFFAOYSA-N
MW537.62 g/mol
LogP3.64
Rot. Bonds6

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

2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile (PubChem CID 118537734) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
PubChem CID118537734
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC Name2-(oxan-4-yloxy)-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)ccc1OC1CCOCC1
InChIInChI=1S/C30H31N7O3/c31-16-22-15-21(3-6-26(22)40-25-7-13-38-14-8-25)27-28-30(33-19-32-27)35-29(34-28)20-1-4-23(5-2-20)36-9-11-37(12-10-36)24-17-39-18-24/h1-6,15,19,24-25H,7-14,17-18H2,(H,32,33,34,35)
InChIKeyLZOUJBLQAAEDKK-UHFFFAOYSA-N
XLogP3.64
TPSA112.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 144973124
5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzonitrile
CID 118979869
2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 118537407
5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile
CID 138561764
2-(1-methylazepan-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 145052584
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
5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3S)-6-oxopiperidin-3-yl]oxybenzonitrile
CID 118979206
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
5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
CID 118537451
4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 157447393
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

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile (CID 118537734) is 2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-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)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile?
The InChIKey is LZOUJBLQAAEDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c31-16-22-15-21(3-6-26(22)40-25-7-13-38-14-8-25)27-28-30(33-19-32-27)35-29(34-28)20-1-4-23(5-2-20)36-9-11-37(12-10-36)24-17-39-18-24/h1-6,15,19,24-25H,7-14,17-18H2,(H,32,33,34,35).
What are the key properties of 2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile has a molecular weight of 537.62 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile is sourced from PubChem (CID 118537734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).