N-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide

C14H14N6O2 — CID 135503479

IUPACN-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide
SMILESNCCn1cnc2nc(NC(=O)c3ccccc3)[nH]c(=O)c21
InChIInChI=1S/C14H14N6O2/c15-6-7-20-8-16-11-10(20)13(22)19-14(17-11)18-12(21)9-4-2-1-3-5-9/h1-5,8H,6-7,15H2,(H2,17,18,19,21,22)
InChIKeyKUWJGUZLWKIVAY-UHFFFAOYSA-N
MW298.31 g/mol
LogP0.33
Rot. Bonds4

About N-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide

N-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide (PubChem CID 135503479) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is N-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide.

Molecular Properties

Compound NameN-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide
PubChem CID135503479
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC NameN-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide
SMILESNCCn1cnc2nc(NC(=O)c3ccccc3)[nH]c(=O)c21
InChIInChI=1S/C14H14N6O2/c15-6-7-20-8-16-11-10(20)13(22)19-14(17-11)18-12(21)9-4-2-1-3-5-9/h1-5,8H,6-7,15H2,(H2,17,18,19,21,22)
InChIKeyKUWJGUZLWKIVAY-UHFFFAOYSA-N
XLogP0.33
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide?
The IUPAC name of N-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide (CID 135503479) is N-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide.
What is the SMILES notation for N-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide?
The canonical SMILES for N-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide is NCCn1cnc2nc(NC(=O)c3ccccc3)[nH]c(=O)c21.
What is the InChIKey of N-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide?
The InChIKey is KUWJGUZLWKIVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2/c15-6-7-20-8-16-11-10(20)13(22)19-14(17-11)18-12(21)9-4-2-1-3-5-9/h1-5,8H,6-7,15H2,(H2,17,18,19,21,22).
What are the key properties of N-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide?
N-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide has a molecular weight of 298.31 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-aminoethyl)-6-oxo-1H-purin-2-yl]benzamide is sourced from PubChem (CID 135503479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).