3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde

C14H13N5O2 — CID 62024233

IUPAC3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cnc2c(N)ncnc21
InChIInChI=1S/C14H13N5O2/c1-21-11-3-2-9(6-20)4-10(11)5-19-8-18-12-13(15)16-7-17-14(12)19/h2-4,6-8H,5H2,1H3,(H2,15,16,17)
InChIKeyIROMPCCAMCRNCS-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.28
Rot. Bonds4

About 3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde

3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde (PubChem CID 62024233) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde
PubChem CID62024233
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cnc2c(N)ncnc21
InChIInChI=1S/C14H13N5O2/c1-21-11-3-2-9(6-20)4-10(11)5-19-8-18-12-13(15)16-7-17-14(12)19/h2-4,6-8H,5H2,1H3,(H2,15,16,17)
InChIKeyIROMPCCAMCRNCS-UHFFFAOYSA-N
XLogP1.28
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 66342227
9-[[2-methoxy-4-(2H-triazol-4-yl)phenyl]methyl]purin-6-amine
CID 167440311
3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 66309771
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 708263
3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
CID 53350504
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
9-[[4-(aminomethyl)-2-chlorophenyl]methyl]purin-6-amine
CID 102663266
4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide
CID 102669744
9-(2-methoxyiminoethyl)purin-6-amine
CID 173359043
9-[2-(methoxymethylamino)ethyl]purin-6-amine
CID 67932489
9-[[2-(aminomethyl)-4-ethyl-1H-indol-7-yl]methyl]purin-6-amine
CID 129244582
9-[[2-(aminomethyl)-5-ethenyl-1H-indol-7-yl]methyl]purin-6-amine
CID 129244314

Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde (CID 62024233) is 3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1Cn1cnc2c(N)ncnc21.
What is the InChIKey of 3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde?
The InChIKey is IROMPCCAMCRNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-21-11-3-2-9(6-20)4-10(11)5-19-8-18-12-13(15)16-7-17-14(12)19/h2-4,6-8H,5H2,1H3,(H2,15,16,17).
What are the key properties of 3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde?
3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde has a molecular weight of 283.29 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 62024233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).