2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine

C29H29N7O2 — CID 117089790

IUPAC2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
SMILESc1ccc(OCCNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C29H29N7O2/c1-3-7-24(8-4-1)36-21-31-26-27(30-15-18-38-25-9-5-2-6-10-25)33-29(34-28(26)36)32-22-11-13-23(14-12-22)35-16-19-37-20-17-35/h1-14,21H,15-20H2,(H2,30,32,33,34)
InChIKeyBGTFYRGPWXSVGH-UHFFFAOYSA-N
MW507.60 g/mol
LogP4.89
Rot. Bonds9

About 2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine

2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine (PubChem CID 117089790) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
PubChem CID117089790
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
SMILESc1ccc(OCCNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C29H29N7O2/c1-3-7-24(8-4-1)36-21-31-26-27(30-15-18-38-25-9-5-2-6-10-25)33-29(34-28(26)36)32-22-11-13-23(14-12-22)35-16-19-37-20-17-35/h1-14,21H,15-20H2,(H2,30,32,33,34)
InChIKeyBGTFYRGPWXSVGH-UHFFFAOYSA-N
XLogP4.89
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117088420
2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-phenylpurin-6-amine
CID 117082236
6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117092236
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145
2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117085459
N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine
CID 117081365
6-N-(2-phenoxyethyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117083902
2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117086163
6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117082186
N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117084685
6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093044
6-N-benzyl-2-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117091551

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine (CID 117089790) is 2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine is c1ccc(OCCNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3-c2ccccc2)cc1.
What is the InChIKey of 2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine?
The InChIKey is BGTFYRGPWXSVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-3-7-24(8-4-1)36-21-31-26-27(30-15-18-38-25-9-5-2-6-10-25)33-29(34-28(26)36)32-22-11-13-23(14-12-22)35-16-19-37-20-17-35/h1-14,21H,15-20H2,(H2,30,32,33,34).
What are the key properties of 2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine?
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine has a molecular weight of 507.60 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine is sourced from PubChem (CID 117089790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).