9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine

C15H14N8O — CID 167440311

IUPAC9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine
SMILESCOc1cc(-c2cn[nH]n2)ccc1Cn1cnc2c(N)ncnc21
InChIInChI=1S/C15H14N8O/c1-24-12-4-9(11-5-20-22-21-11)2-3-10(12)6-23-8-19-13-14(16)17-7-18-15(13)23/h2-5,7-8H,6H2,1H3,(H2,16,17,18)(H,20,21,22)
InChIKeyVGPCCWZCWISLCN-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.25
Rot. Bonds4

About 9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine

9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine (PubChem CID 167440311) has the molecular formula C15H14N8O and a molecular weight of 322.33 g/mol. Its IUPAC name is 9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine
PubChem CID167440311
Molecular FormulaC15H14N8O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine
SMILESCOc1cc(-c2cn[nH]n2)ccc1Cn1cnc2c(N)ncnc21
InChIInChI=1S/C15H14N8O/c1-24-12-4-9(11-5-20-22-21-11)2-3-10(12)6-23-8-19-13-14(16)17-7-18-15(13)23/h2-5,7-8H,6H2,1H3,(H2,16,17,18)(H,20,21,22)
InChIKeyVGPCCWZCWISLCN-UHFFFAOYSA-N
XLogP1.25
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde
CID 62024233
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
9-[[2-(aminomethyl)-4-ethyl-1H-indol-7-yl]methyl]purin-6-amine
CID 129244582
9-[[4-(aminomethyl)-2-chlorophenyl]methyl]purin-6-amine
CID 102663266
4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide
CID 102669744
4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile
CID 129244366
1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170347847
9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine
CID 177370737
9-[(8-methyl-2-phenylquinolin-3-yl)methyl]purin-6-amine
CID 67200292
9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
CID 167180587
4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80730598
9-[(2-chloro-4-pyridinyl)methyl]purin-6-amine
CID 62469538

Frequently Asked Questions

What is the IUPAC name of 9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine?
The IUPAC name of 9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine (CID 167440311) is 9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine is COc1cc(-c2cn[nH]n2)ccc1Cn1cnc2c(N)ncnc21.
What is the InChIKey of 9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine?
The InChIKey is VGPCCWZCWISLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N8O/c1-24-12-4-9(11-5-20-22-21-11)2-3-10(12)6-23-8-19-13-14(16)17-7-18-15(13)23/h2-5,7-8H,6H2,1H3,(H2,16,17,18)(H,20,21,22).
What are the key properties of 9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine?
9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine has a molecular weight of 322.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 167440311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).