2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one

C11H10N6O — CID 174490045

IUPAC2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one
SMILESNc1nc2nc(C3=CC=CC=CN3)[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H10N6O/c12-11-16-9-7(10(18)17-11)14-8(15-9)6-4-2-1-3-5-13-6/h1-5,13H,(H4,12,14,15,16,17,18)
InChIKeyQPYOQMSNPHWGOU-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.24
Rot. Bonds1

About 2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one

2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one (PubChem CID 174490045) has the molecular formula C11H10N6O and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one
PubChem CID174490045
Molecular FormulaC11H10N6O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one
SMILESNc1nc2nc(C3=CC=CC=CN3)[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H10N6O/c12-11-16-9-7(10(18)17-11)14-8(15-9)6-4-2-1-3-5-13-6/h1-5,13H,(H4,12,14,15,16,17,18)
InChIKeyQPYOQMSNPHWGOU-UHFFFAOYSA-N
XLogP0.24
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one (CID 174490045) is 2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one is Nc1nc2nc(C3=CC=CC=CN3)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one?
The InChIKey is QPYOQMSNPHWGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O/c12-11-16-9-7(10(18)17-11)14-8(15-9)6-4-2-1-3-5-13-6/h1-5,13H,(H4,12,14,15,16,17,18).
What are the key properties of 2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one?
2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one has a molecular weight of 242.24 g/mol, XLogP of 0.24, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one is sourced from PubChem (CID 174490045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).