N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine

C26H39N7O — CID 46884742

IUPACN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine
SMILESCOCCCCN1CCN(c2nc(Nc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)CC1
InChIInChI=1S/C26H39N7O/c1-19-9-10-20(26(2,3)4)17-21(19)28-24-22-23(27-18-31(22)5)29-25(30-24)33-14-12-32(13-15-33)11-7-8-16-34-6/h9-10,17-18H,7-8,11-16H2,1-6H3,(H,28,29,30)
InChIKeyVZCLFPVBUQIVMT-UHFFFAOYSA-N
MW465.65 g/mol
LogP4.26
Rot. Bonds8

About N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine (PubChem CID 46884742) has the molecular formula C26H39N7O and a molecular weight of 465.65 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine
PubChem CID46884742
Molecular FormulaC26H39N7O
Molecular Weight465.65 g/mol
Exact Mass465.32
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine
SMILESCOCCCCN1CCN(c2nc(Nc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)CC1
InChIInChI=1S/C26H39N7O/c1-19-9-10-20(26(2,3)4)17-21(19)28-24-22-23(27-18-31(22)5)29-25(30-24)33-14-12-32(13-15-33)11-7-8-16-34-6/h9-10,17-18H,7-8,11-16H2,1-6H3,(H,28,29,30)
InChIKeyVZCLFPVBUQIVMT-UHFFFAOYSA-N
XLogP4.26
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine (CID 46884742) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine is COCCCCN1CCN(c2nc(Nc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)CC1.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine?
The InChIKey is VZCLFPVBUQIVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O/c1-19-9-10-20(26(2,3)4)17-21(19)28-24-22-23(27-18-31(22)5)29-25(30-24)33-14-12-32(13-15-33)11-7-8-16-34-6/h9-10,17-18H,7-8,11-16H2,1-6H3,(H,28,29,30).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine has a molecular weight of 465.65 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxybutyl)piperazin-1-yl]-7-methylpurin-6-amine is sourced from PubChem (CID 46884742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).