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

C25H36N6O2 — CID 67437598

IUPACN-(5-tert-butyl-2-methylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]-7-methylpurin-6-amine
SMILESCOCCOC1CCN(c2nc(Nc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)CC1
InChIInChI=1S/C25H36N6O2/c1-17-7-8-18(25(2,3)4)15-20(17)27-23-21-22(26-16-30(21)5)28-24(29-23)31-11-9-19(10-12-31)33-14-13-32-6/h7-8,15-16,19H,9-14H2,1-6H3,(H,27,28,29)
InChIKeyZXNZWICACGXYRF-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.34
Rot. Bonds7

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

N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]-7-methylpurin-6-amine (PubChem CID 67437598) has the molecular formula C25H36N6O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]-7-methylpurin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]-7-methylpurin-6-amine
PubChem CID67437598
Molecular FormulaC25H36N6O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]-7-methylpurin-6-amine
SMILESCOCCOC1CCN(c2nc(Nc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)CC1
InChIInChI=1S/C25H36N6O2/c1-17-7-8-18(25(2,3)4)15-20(17)27-23-21-22(26-16-30(21)5)28-24(29-23)31-11-9-19(10-12-31)33-14-13-32-6/h7-8,15-16,19H,9-14H2,1-6H3,(H,27,28,29)
InChIKeyZXNZWICACGXYRF-UHFFFAOYSA-N
XLogP4.34
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.34
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-(2-methoxyethoxy)piperidin-1-yl]-7-methylpurin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]-7-methylpurin-6-amine (CID 67437598) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]-7-methylpurin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]-7-methylpurin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]-7-methylpurin-6-amine is COCCOC1CCN(c2nc(Nc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)CC1.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]-7-methylpurin-6-amine?
The InChIKey is ZXNZWICACGXYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O2/c1-17-7-8-18(25(2,3)4)15-20(17)27-23-21-22(26-16-30(21)5)28-24(29-23)31-11-9-19(10-12-31)33-14-13-32-6/h7-8,15-16,19H,9-14H2,1-6H3,(H,27,28,29).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]-7-methylpurin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]-7-methylpurin-6-amine has a molecular weight of 452.60 g/mol, XLogP of 4.34, 7 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-(2-methoxyethoxy)piperidin-1-yl]-7-methylpurin-6-amine is sourced from PubChem (CID 67437598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).