N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine

C28H28N8O — CID 117084685

IUPACN-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
SMILESc1ccc(OCCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C28H28N8O/c1-3-9-22(10-4-1)36-21-31-25-26(30-15-20-37-23-11-5-2-6-12-23)32-28(33-27(25)36)35-18-16-34(17-19-35)24-13-7-8-14-29-24/h1-14,21H,15-20H2,(H,30,32,33)
InChIKeyPFEBFPNKGXXAGY-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.03
Rot. Bonds8

About N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine

N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine (PubChem CID 117084685) has the molecular formula C28H28N8O and a molecular weight of 492.59 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
PubChem CID117084685
Molecular FormulaC28H28N8O
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC NameN-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
SMILESc1ccc(OCCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C28H28N8O/c1-3-9-22(10-4-1)36-21-31-25-26(30-15-20-37-23-11-5-2-6-12-23)32-28(33-27(25)36)35-18-16-34(17-19-35)24-13-7-8-14-29-24/h1-14,21H,15-20H2,(H,30,32,33)
InChIKeyPFEBFPNKGXXAGY-UHFFFAOYSA-N
XLogP4.03
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117085845
9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117089389
N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine
CID 117080800
2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-phenylpurin-6-amine
CID 117082236
N-(2-phenoxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 117081146
N-(pyridin-3-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine
CID 117083214
N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide
CID 117085292
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117089790
N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117092021
6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117088420
6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093044
2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117085459

Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The IUPAC name of N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine (CID 117084685) is N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine.
What is the SMILES notation for N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The canonical SMILES for N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine is c1ccc(OCCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3-c2ccccc2)cc1.
What is the InChIKey of N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The InChIKey is PFEBFPNKGXXAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O/c1-3-9-22(10-4-1)36-21-31-25-26(30-15-20-37-23-11-5-2-6-12-23)32-28(33-27(25)36)35-18-16-34(17-19-35)24-13-7-8-14-29-24/h1-14,21H,15-20H2,(H,30,32,33).
What are the key properties of N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine has a molecular weight of 492.59 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine is sourced from PubChem (CID 117084685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).