6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine

C15H18N6O3 — CID 86271803

IUPAC6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine
SMILESCOc1cc(CNc2nc(N)nc3nc[nH]c23)cc(OC)c1OC
InChIInChI=1S/C15H18N6O3/c1-22-9-4-8(5-10(23-2)12(9)24-3)6-17-13-11-14(19-7-18-11)21-15(16)20-13/h4-5,7H,6H2,1-3H3,(H4,16,17,18,19,20,21)
InChIKeyQAMCQHFQCXHKIV-UHFFFAOYSA-N
MW330.35 g/mol
LogP1.57
Rot. Bonds6

About 6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine

6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine (PubChem CID 86271803) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is 6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine
PubChem CID86271803
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine
SMILESCOc1cc(CNc2nc(N)nc3nc[nH]c23)cc(OC)c1OC
InChIInChI=1S/C15H18N6O3/c1-22-9-4-8(5-10(23-2)12(9)24-3)6-17-13-11-14(19-7-18-11)21-15(16)20-13/h4-5,7H,6H2,1-3H3,(H4,16,17,18,19,20,21)
InChIKeyQAMCQHFQCXHKIV-UHFFFAOYSA-N
XLogP1.57
TPSA120.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine (CID 86271803) is 6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine is COc1cc(CNc2nc(N)nc3nc[nH]c23)cc(OC)c1OC.
What is the InChIKey of 6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine?
The InChIKey is QAMCQHFQCXHKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3/c1-22-9-4-8(5-10(23-2)12(9)24-3)6-17-13-11-14(19-7-18-11)21-15(16)20-13/h4-5,7H,6H2,1-3H3,(H4,16,17,18,19,20,21).
What are the key properties of 6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine?
6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine has a molecular weight of 330.35 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 86271803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).