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

C13H11ClN6O — CID 102669744

IUPAC4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide
SMILESNC(=O)c1ccc(Cn2cnc3c(N)ncnc32)c(Cl)c1
InChIInChI=1S/C13H11ClN6O/c14-9-3-7(12(16)21)1-2-8(9)4-20-6-19-10-11(15)17-5-18-13(10)20/h1-3,5-6H,4H2,(H2,16,21)(H2,15,17,18)
InChIKeyQAICUERIELCQDR-UHFFFAOYSA-N
MW302.73 g/mol
LogP1.21
Rot. Bonds3

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

4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide (PubChem CID 102669744) has the molecular formula C13H11ClN6O and a molecular weight of 302.73 g/mol. Its IUPAC name is 4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide
PubChem CID102669744
Molecular FormulaC13H11ClN6O
Molecular Weight302.73 g/mol
Exact Mass302.07
IUPAC Name4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide
SMILESNC(=O)c1ccc(Cn2cnc3c(N)ncnc32)c(Cl)c1
InChIInChI=1S/C13H11ClN6O/c14-9-3-7(12(16)21)1-2-8(9)4-20-6-19-10-11(15)17-5-18-13(10)20/h1-3,5-6H,4H2,(H2,16,21)(H2,15,17,18)
InChIKeyQAICUERIELCQDR-UHFFFAOYSA-N
XLogP1.21
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-[[4-(aminomethyl)-2-chlorophenyl]methyl]purin-6-amine
CID 102663266
9-[(2-chloro-4-pyridinyl)methyl]purin-6-amine
CID 62469538
9-[2-(2-chlorophenyl)ethyl]purin-6-amine
CID 46188689
4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80730598
2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone
CID 62023863
1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone
CID 129244342
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide
CID 129243958
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide
CID 129244563
9-[(6-chloro-2-pyridinyl)methyl]purin-6-amine
CID 79241002

Frequently Asked Questions

What is the IUPAC name of 4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide?
The IUPAC name of 4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide (CID 102669744) is 4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide.
What is the SMILES notation for 4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide?
The canonical SMILES for 4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide is NC(=O)c1ccc(Cn2cnc3c(N)ncnc32)c(Cl)c1.
What is the InChIKey of 4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide?
The InChIKey is QAICUERIELCQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6O/c14-9-3-7(12(16)21)1-2-8(9)4-20-6-19-10-11(15)17-5-18-13(10)20/h1-3,5-6H,4H2,(H2,16,21)(H2,15,17,18).
What are the key properties of 4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide?
4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide has a molecular weight of 302.73 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide is sourced from PubChem (CID 102669744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).