2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine

C25H30N6O — CID 71166294

IUPAC2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine
SMILESCCCN(CCC)c1nc(Oc2ccc(C)cc2)nc2nc(Nc3cccc(C)c3)[nH]c12
InChIInChI=1S/C25H30N6O/c1-5-14-31(15-6-2)23-21-22(28-24(27-21)26-19-9-7-8-18(4)16-19)29-25(30-23)32-20-12-10-17(3)11-13-20/h7-13,16H,5-6,14-15H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyVSTCYUIENILCDZ-UHFFFAOYSA-N
MW430.56 g/mol
LogP6.13
Rot. Bonds9

About 2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine

2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine (PubChem CID 71166294) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine.

Molecular Properties

Compound Name2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine
PubChem CID71166294
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine
SMILESCCCN(CCC)c1nc(Oc2ccc(C)cc2)nc2nc(Nc3cccc(C)c3)[nH]c12
InChIInChI=1S/C25H30N6O/c1-5-14-31(15-6-2)23-21-22(28-24(27-21)26-19-9-7-8-18(4)16-19)29-25(30-23)32-20-12-10-17(3)11-13-20/h7-13,16H,5-6,14-15H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyVSTCYUIENILCDZ-UHFFFAOYSA-N
XLogP6.13
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine?
The IUPAC name of 2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine (CID 71166294) is 2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine.
What is the SMILES notation for 2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine?
The canonical SMILES for 2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine is CCCN(CCC)c1nc(Oc2ccc(C)cc2)nc2nc(Nc3cccc(C)c3)[nH]c12.
What is the InChIKey of 2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine?
The InChIKey is VSTCYUIENILCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c1-5-14-31(15-6-2)23-21-22(28-24(27-21)26-19-9-7-8-18(4)16-19)29-25(30-23)32-20-12-10-17(3)11-13-20/h7-13,16H,5-6,14-15H2,1-4H3,(H2,26,27,28,29,30).
What are the key properties of 2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine?
2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine has a molecular weight of 430.56 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-8-N-(3-methylphenyl)-6-N,6-N-dipropyl-7H-purine-6,8-diamine is sourced from PubChem (CID 71166294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).