2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine

C13H15N7O — CID 145496990

IUPAC2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine
SMILESCNc1nc(Nc2ccc(N)c(OC)c2)nc2nc[nH]c12
InChIInChI=1S/C13H15N7O/c1-15-11-10-12(17-6-16-10)20-13(19-11)18-7-3-4-8(14)9(5-7)21-2/h3-6H,14H2,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyIRTDZMSLTMFJAR-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.73
Rot. Bonds4

About 2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine

2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine (PubChem CID 145496990) has the molecular formula C13H15N7O and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine
PubChem CID145496990
Molecular FormulaC13H15N7O
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine
SMILESCNc1nc(Nc2ccc(N)c(OC)c2)nc2nc[nH]c12
InChIInChI=1S/C13H15N7O/c1-15-11-10-12(17-6-16-10)20-13(19-11)18-7-3-4-8(14)9(5-7)21-2/h3-6H,14H2,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyIRTDZMSLTMFJAR-UHFFFAOYSA-N
XLogP1.73
TPSA113.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine?
The IUPAC name of 2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine (CID 145496990) is 2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine is CNc1nc(Nc2ccc(N)c(OC)c2)nc2nc[nH]c12.
What is the InChIKey of 2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine?
The InChIKey is IRTDZMSLTMFJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O/c1-15-11-10-12(17-6-16-10)20-13(19-11)18-7-3-4-8(14)9(5-7)21-2/h3-6H,14H2,1-2H3,(H3,15,16,17,18,19,20).
What are the key properties of 2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine?
2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine has a molecular weight of 285.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine is sourced from PubChem (CID 145496990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).