3-methoxy-N-(7H-purin-6-yl)benzamide

C13H11N5O2 — CID 118727397

IUPAC3-methoxy-N-(7H-purin-6-yl)benzamide
SMILESCOc1cccc(C(=O)Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H11N5O2/c1-20-9-4-2-3-8(5-9)13(19)18-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H2,14,15,16,17,18,19)
InChIKeyFLNNOUCKVIKQQR-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.61
Rot. Bonds3

About 3-methoxy-N-(7H-purin-6-yl)benzamide

3-methoxy-N-(7H-purin-6-yl)benzamide (PubChem CID 118727397) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-methoxy-N-(7H-purin-6-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-N-(7H-purin-6-yl)benzamide
PubChem CID118727397
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name3-methoxy-N-(7H-purin-6-yl)benzamide
SMILESCOc1cccc(C(=O)Nc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H11N5O2/c1-20-9-4-2-3-8(5-9)13(19)18-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H2,14,15,16,17,18,19)
InChIKeyFLNNOUCKVIKQQR-UHFFFAOYSA-N
XLogP1.61
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(7H-purin-6-yl)benzamide?
The IUPAC name of 3-methoxy-N-(7H-purin-6-yl)benzamide (CID 118727397) is 3-methoxy-N-(7H-purin-6-yl)benzamide.
What is the SMILES notation for 3-methoxy-N-(7H-purin-6-yl)benzamide?
The canonical SMILES for 3-methoxy-N-(7H-purin-6-yl)benzamide is COc1cccc(C(=O)Nc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 3-methoxy-N-(7H-purin-6-yl)benzamide?
The InChIKey is FLNNOUCKVIKQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-20-9-4-2-3-8(5-9)13(19)18-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H2,14,15,16,17,18,19).
What are the key properties of 3-methoxy-N-(7H-purin-6-yl)benzamide?
3-methoxy-N-(7H-purin-6-yl)benzamide has a molecular weight of 269.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(7H-purin-6-yl)benzamide is sourced from PubChem (CID 118727397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).