6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine

C26H33N7O — CID 46884708

IUPAC6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine
SMILESCOc1ccc(NCCNc2nc(Nc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)cc1
InChIInChI=1S/C26H33N7O/c1-17-7-8-18(26(2,3)4)15-21(17)30-24-22-23(29-16-33(22)5)31-25(32-24)28-14-13-27-19-9-11-20(34-6)12-10-19/h7-12,15-16,27H,13-14H2,1-6H3,(H2,28,30,31,32)
InChIKeyIYNICJJWRMXHCY-UHFFFAOYSA-N
MW459.60 g/mol
LogP5.25
Rot. Bonds8

About 6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine

6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine (PubChem CID 46884708) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine
PubChem CID46884708
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine
SMILESCOc1ccc(NCCNc2nc(Nc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)cc1
InChIInChI=1S/C26H33N7O/c1-17-7-8-18(26(2,3)4)15-21(17)30-24-22-23(29-16-33(22)5)31-25(32-24)28-14-13-27-19-9-11-20(34-6)12-10-19/h7-12,15-16,27H,13-14H2,1-6H3,(H2,28,30,31,32)
InChIKeyIYNICJJWRMXHCY-UHFFFAOYSA-N
XLogP5.25
TPSA88.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine?
The IUPAC name of 6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine (CID 46884708) is 6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine?
The canonical SMILES for 6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine is COc1ccc(NCCNc2nc(Nc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)cc1.
What is the InChIKey of 6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine?
The InChIKey is IYNICJJWRMXHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-17-7-8-18(26(2,3)4)15-21(17)30-24-22-23(29-16-33(22)5)31-25(32-24)28-14-13-27-19-9-11-20(34-6)12-10-19/h7-12,15-16,27H,13-14H2,1-6H3,(H2,28,30,31,32).
What are the key properties of 6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine?
6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine has a molecular weight of 459.60 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-tert-butyl-2-methylphenyl)-2-N-[2-(4-methoxyanilino)ethyl]-7-methylpurine-2,6-diamine is sourced from PubChem (CID 46884708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).