3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one

C15H13N7O — CID 118478772

IUPAC3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(Nc3ncnc4nc[nH]c34)cc2)=NN1
InChIInChI=1S/C15H13N7O/c23-12-6-5-11(21-22-12)9-1-3-10(4-2-9)20-15-13-14(17-7-16-13)18-8-19-15/h1-4,7-8H,5-6H2,(H,22,23)(H2,16,17,18,19,20)
InChIKeyICIWGGUIWQMEJW-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.71
Rot. Bonds3

About 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 118478772) has the molecular formula C15H13N7O and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID118478772
Molecular FormulaC15H13N7O
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(Nc3ncnc4nc[nH]c34)cc2)=NN1
InChIInChI=1S/C15H13N7O/c23-12-6-5-11(21-22-12)9-1-3-10(4-2-9)20-15-13-14(17-7-16-13)18-8-19-15/h1-4,7-8H,5-6H2,(H,22,23)(H2,16,17,18,19,20)
InChIKeyICIWGGUIWQMEJW-UHFFFAOYSA-N
XLogP1.71
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 118478772) is 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(c2ccc(Nc3ncnc4nc[nH]c34)cc2)=NN1.
What is the InChIKey of 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is ICIWGGUIWQMEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O/c23-12-6-5-11(21-22-12)9-1-3-10(4-2-9)20-15-13-14(17-7-16-13)18-8-19-15/h1-4,7-8H,5-6H2,(H,22,23)(H2,16,17,18,19,20).
What are the key properties of 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 307.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7H-purin-6-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 118478772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).